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HCID 7626作成日：2026年10月27日

1-ニトロ-2-フェニルエテン

(2-ニトロビニル)ベンゼン · β-ニトロスチレン · ω-ニトロスチレン · 1-(2-ニトロビニル)ベンゼン · 1-ニトロ-2-フェニルエテン · 2-ニトロビニルベンゼン · ニトロスチレン · 1-(2-ニトロエテニル)ベンゼン

https://huagongshe.com/ja/chemical/7626

1-ニトロ-2-フェニルエテン の分子構造式

識別子と物理属性

CAS No.102-96-5
分子式C8H7NO2
平均分子量149.15 g/mol
単同位体質量149.04767847 g/mol
SMILESO=[N+]([O-])C=Cc1ccccc1
InChIKeyPIAOLBVUVDXHHL-UHFFFAOYSA-N
PubChem CID7626
ChEMBLCHEMBL3187573
EC No.203-066-0
DTXSIDDTXSID0025789
現地名1-ニトロ-2-フェニルエテン

化学・物理的性質

XLogP2.1
極性表面積45.8
水素結合供与体数0
水素結合受容体数2
回転可能結合数1
重原子数11
形式電荷0
複雑度154
LogP（分配係数）log Kow = 2.11
密度1.1552 at 90 °F (NTP, 1992) - Denser than waterwill sinkDensity: 1.1552 at 90 °F1.2517 (rough estimate)
Color/FormYellow prisms (from ethanol or petr ether) /trans-isomer/Yellow crystalline solid
溶解度less than 1 mg/mL at 73 °F (NTP, 1992)In water, <1 mg/mL at 73 °CSoluble in ethanol, acetonevery soluble in ether, chloroform, carbon disufide /trans-isomer/
沸点482 to 500 °F at 760 mmHg (NTP, 1992)255 °C /trans-isomer/250-260 °C(lit.)
DecompositionWhen heated to decomposition it emits toxic vapors of /oxides of nitrogen/.
融点136 °F (NTP, 1992)58 °C55-58 °C(lit.)
蒸気圧0.01 [mmHg]
Physical DescriptionBeta-nitrostyrene appears as yellow prisms (from ethanol) or yellow crystalline solid. (NTP, 1992)Yellow crystals[CAMEO]
Other Experimental PropertiesModerate fire and explosion risk
屈折率1.5320 (estimate)
貯蔵条件Store below +30°C.
色黄色
ヘンリー定数2.8×100 mol/(m3Pa) at 25℃, HSDB (2015)
安定性安定。可燃性。強酸化剤および強塩基とは相容れない。空気に長時間さらされると敏感。
InChI1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKeyPIAOLBVUVDXHHL-VOTSOKGWSA-N
SMILES[N+](=O)([O-])\C=C\c1ccccc1
CAS データベース102-96-5(CAS DataBase Reference)
EPAの化学物質情報.beta.-Nitrostyrene (102-96-5)

化学的特性

yellow crystals

安全性と法規制

GHS 分類DangerH301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
規制情報Chemical: Benzene, (2-nitroethenyl)-Benzene, (2-nitroethenyl)-: Does not have an individual approval but may be used under an appropriate group standard
火災危険Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
健康有害性SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. It can cause lachrymation. Other symptoms may include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea and vomiting.ACUTE/CHRONIC HAZARDS: This compound is harmful if swallowed, inhaled or absorbed through the skin. It is a primary irritant of the skin, eyes, mucous membranes and upper respiratory tract. It is a lachrymator. When heated to decomposition it emits toxic fumes of carbon monoxide, carbon dioxide and nitrogen oxides. (NTP, 1992)
有害性の概要A skin, eye, mucous membrane, and respiratory tract irritantA lachrymator[CAMEO] An irritantHarmful if swallowed[MSDSonline] See NITRATES and NITRITES.
反応性グループNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

用途

一般的な説明

Yellow prisms (from ethanol) or yellow crystalline solid.

Hydrocarbons, Aliphatic Unsaturated
Reactivity ProfileBETA-NITROSTYRENE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992).
Air and Water ReactionsThis chemical may be sensitive to prolonged exposure to air. Insoluble in water.
Hazard Classes and CategoriesAcute Tox. 3 (95%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%)
消火Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
応急処置EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.INHALATION: IMMEDIATELY leave the contaminated areatake deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be usedif not available, use a level of protection greater than or equal to that advised under Protective Clothing.INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
非火災時の漏出対応SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it at refrigerated temperatures. Keep it away from oxidizing materials and bases. (NTP, 1992)
処分方法SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal and plant lifeand conformance with environmental and public health regulations.
Personal Protective Equipment (PPE)RECOMMENDED RESPIRATOR: When working with this chemical, wear a NIOSH-approved full face chemical cartridge respirator equipped with the appropriate organic vapor and high efficiency particulate filter cartridges. If that is not available, a half face respirator similarly equipped plus airtight goggles can be substituted. However, please note that half face respirators provide a substantially lower level of protection than do full face respirators. (NTP, 1992)
環境中動態TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 737(SRC), determined from a structure estimation method(2), indicates that beta-nitrostyrene is expected to have low mobility in soil(SRC). Volatilization of beta-nitrostyrene from moist soil surfaces is expected to occur(SRC) given a an estimated Henry's Law constant of 3.48X10-6 atm-cu m/mole(SRC), using a fragment constant estimation method(2). beta-Nitrostyrene is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.01 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). Biodegradation data in soil were not available(SRC, 2012).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 737(SRC), determined from a structure estimation method(2), indicates that beta-nitrostyrene is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected to occur(3) based upon an estimated Henry's Law constant of 3.48X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 13 and 98 days, respectively(SRC). According to a classification scheme(4), an estimated BCF of 11(SRC), from its log Kow of 2.11(5) and regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is low. beta-Nitrostyrene is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). Biodegradation data in water were not available(SRC, 2012).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), beta-nitrostyrene, which has an estimated vapor pressure of 0.01 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase beta-nitrostyrene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 26 hours(SRC), calculated from its rate constant of 1.39X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(2). Vapor-phase beta-nitrostyrene is also degraded in the atmosphere by reaction with ozone(SRC)the half-life for this reaction in air is estimated to be 8 days(SRC), calculated from its rate constant of 1.6X10-18 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(2).
有害作用Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
Ongoing Test StatusThe following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical.[Available from, as of June 21, 2012: http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=102-96-5]
Soil Adsorption/MobilityUsing a structure estimation method based on molecular connectivity indices(1), the Koc of beta-nitrostyrene can be estimated to be 737(SRC). According to a classification scheme(2), this estimated Koc value suggests that beta-nitrostyrene is expected to have low mobility in soil.
Human Toxicity Excerpts/ALTERNATIVE and IN VITRO TESTS/ A series of twenty-three beta-E-nitrostyrenes was synthesized in order to evaluate potential antineoplastic, antitubulin, and antimicrobial activities. The beta-E-nitrostyrenes evaluated ranged from monosubstituted phenols to trimethoxy and 3-methoxy-4,5-methylenedioxy derivatives. Two of the beta-nitrostyrenes were synthesized as water-soluble sodium phosphate derivatives (4t, 4v). All except four (4r, 4s, 4t, 4u) of the series significantly inhibited a minipanel of human cancer cell lines. All but eight led to an IC(50) of <10 microM for inhibition of tubulin polymerization, and all except three (4l, 4t, 4v) displayed antimicrobial activity. /beta-Nitrostyrene derivatives//ALTERNATIVE and IN VITRO TESTS/ In this study, a series of beta-nitrostyrenes were synthesized and subjected to anti-platelet aggregation assay and cytotoxicity assay. The mono- and di-substitutions on the B ring of BMNS tended to increase the anti-platelet activity and decrease the cytotoxic activity. Of these, compounds 19 and 24 exhibited the most potent inhibitory effects on thrombin- and collagen-induced platelet aggregation (IC(50) < 0.7 uM) without significant cytotoxicity on a human cancer cell line (up to 20 uM). Further studies indicated that compounds 19 and 24 inhibited platelet aggregation via prevention of glycoprotein IIb/IIIa activation. The potent and novel effects of BMNS derivatives make them attractive candidates for the development of new anti-platelet agents. /beta-Nitrostyrene derivatives/
Artificial Pollution Sourcesbeta-Nitrostyrene's production and use as an intermediate in production of bromonitrostyrene (which is employed as a slimicide) and its use as a chain transfer agent to lower the molecular weights of polymers in their free radical initiated synthesis(1) may result in its release to the environment through various waste streams(SRC).
Carcinogen ClassificationBeta-nitrostyreneTR-170: Bioassay of a Solution of ß-Nitrostyrene and Styrene for Possible Carcinogenicity (CASRNs 102-96-5 and 100-42-5) (1979 )08/31/78No Evidence
Environmental BioconcentrationAn estimated BCF of 11 was calculated in fish for beta-nitrostyrene(SRC), using a log Kow of 2.11(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
Volatilization from Water/SoilThe Henry's Law constant for beta-nitrostyrene is estimated as 3.48X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that beta-nitrostyrene is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 13 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 98 days(SRC). beta-Nitrostyrene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). beta-Nitrostyrene is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.01 mm Hg at 25 °C(SRC), determined from a fragment constant method(1).
Environmental Abiotic DegradationThe rate constant for the vapor-phase reaction of beta-nitrostyrene with photochemically-produced hydroxyl radicals has been estimated as 1.39X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 26 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). The rate constant for the vapor-phase reaction of beta-nitrostyrene with ozone has been estimated as 1.6X10-18 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(1). This corresponds to an atmospheric half-life of about 8 days at an atmospheric concentration of 7X10+11 ozone molecules per cu cm(1). beta-Nitrostyrene is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2).
Probable Routes of Human ExposureOccupational exposure to beta-nitrostyrene may occur through dermal contact with this compound at workplaces where beta-nitrostyrene is produced or used. Monitoring data were not available to indicate how the general population might be exposed to beta-nitrostyrene. (SRC)
Environmental Fate/Exposure Summarybeta-Nitrostyrene's production and use as an intermediate in the production of bromonitrostyrene (which is employed as a slimicide) and its use as a chain transfer agent to lower the molecular weights of polymers in their free radical initiated synthesis may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 0.01 mm Hg at 25 °C indicates beta-nitrostyrene will exist solely as a vapor in the atmosphere. Vapor-phase beta-nitrostyrene will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicalsthe half-life for this reaction in air is estimated to be 26 hours. Vapor-phase beta-nitrostyrene will also be degraded in the atmosphere by reaction with ozonethe half-life for this reaction in air is estimated to be 8 days. If released to soil, beta-nitrostyrene is expected to have low mobility based upon an estimated Koc value of 737. Volatilization from moist soil surfaces is expected to occur given an estimated Henry's Law constant of 3.48X10-6 atm-cu m/mole. beta-Nitrostyrene is not expected to volatilize from dry soil surfaces based upon its vapor pressure. No biodegradation data were available. If released into water, beta-nitrostyrene is expected to adsorb to suspended solids and sediment based upon the estimated Koc value. Volatilization from water surfaces is expected to occur slowly based upon this compound's estimated Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 13 and 98 days, respectively. An estimated BCF of 11 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. Occupational exposure to beta-nitrostyrene may occur through dermal contact with this compound at workplaces where beta-nitrostyrene is produced or used. Monitoring
水環境危害等級（WGK）3
TSCA 収載状態TSCA listed
RTECS 番号WL5460000
毒性orl-musLDLO:710mg/kgAECTCV 14,111,85
危険文句（R）36/37/38
危険表示Xi
安全措置（S）26-36
自然発火温度250°C
危険等級Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
貯蔵分類6.1A - Combustible, acute toxic Cat. 1 and 2very toxic hazardous materials
有害物質データ102-96-5(Hazardous Substances Data)