基本情報
- 標準SMILES
O=[N+]([O-])c1ccccc1C(F)(F)F- InChIKey
NDZJSUCUYPZXPR-UHFFFAOYSA-N- 分子式
- C7H4F3NO2
- 平均分子量
- 191.11 g/mol
- 単同位体質量
- 191.01941286
名称と識別子
- 優先名称
- 2-Nitro-alpha,alpha,alpha-trifluorotoluene
- IUPAC
- 1-nitro-2-(trifluoromethyl)benzene
- 現地名
- 1-ニトロ-2-トリフルオロメチルベンゼン
- 英語名
- 2-Nitrobenzotrifluoride
- 分子式
- C7H4F3NO2
- 分子量
- 191.11
名称と別名
名称をさらに表示
データベース識別子
- CAS
384-22-5- PubChem CID
- 9795
- DTXSID
DTXSID4025793- ChEMBL
CHEMBL3182055- UNII
- OVB3L8GIVJ
- EC Number
- 206-855-8
- Nikkaji
- J29.529I
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 45.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 5
- 回転可能結合数
- 0
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 199
実験および物理化学的性質
Flash Point
204 °F (NTP, 1992)
96 °C
Physical Description
2-nitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. Insoluble in water. (NTP, 1992)
Yellow solid; [CAMEO] Colorless crystalline solid; mp = 31-32 deg C; [MSDSonline]
物理化学的性質
- 融点
- 32 °C · 32°C
- 沸点
- 216 °C · 216°C
- 比重(密度)
- 1.391 · 1.3910 (estimate)
- 闪点
- 95 °C · 95°C
- 溶解性
- Chloroform (Slightly), Methanol (Slightly)
- 外見
- low melting solid
- 水溶解度
- 不溶性
- CAS データベース
- 384 · 384-22-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Nitro-«alpha»,«alpha»,«alpha»-trifluorotoluene(384-22-5)
- EPAの化学物質情報
- 1 · 1-Nitro-2-(trifluoromethyl)benzene (384-22-5)
化学的性質
化学的特性white to light yellow crystal powder
安全と法規制
GHS分類
GHS Classification
Danger
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H330 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation];H331 (50%): Toxic if inhaled [Danger Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 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.
危険有害性情報
Health Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;Highly toxic, may be fatal if inhaled, ingested or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
Reactivity Profile
A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
安全と保護具
First Aid
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 area; take deep breaths of fresh air. IMMEDIATELY call a physician and be prepared to transport the victim to a hospital even if no symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: 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. Generally, the induction of vomiting is NOT recommended outside of a physician's care due to the risk of aspirating the chemical into the victim's lungs. However, if the victim is conscious and not convulsing and if medical help is not readily available, consider the risk of inducing vomiting because of the high toxicity of the chemical ingested. Ipecac syrup or salt water may be used in such an emergency. IMMEDIATELY transport the victim to a hospital. 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)
Nonfire Spill Response
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Cover with plastic sheet to prevent spreading. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. (ERG, 2024)
Isolation and Evacuation
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)
毒性情報
安全データ
- rtecs
- XT3480000
- ridadr
- 3431
- hs_code
- 2921420090
- risk_code
- 23/24/25-36/37/38
- hazard_code
- Xi,T
- hazard_note
- Toxic/Irritant
- safety_code
- 26-36/37/39
- hazard_class
- 6.1(b)
- packing_group
- III
- 有毒物質データの
- 384-22-5(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as a research chemical; Not commercially produced in the US; [HSDB]
RESEARCH CHEMICAL
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
応用分野
一般的な説明Yellow crystals. Insoluble in water.
上流・下流製品情報
下流製品
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