基本情報
- CAS
99-51-4- 標準SMILES
Cc1ccc([N+](=O)[O-])cc1C- InChIKey
HFZKOYWDLDYELC-UHFFFAOYSA-N- 分子式
- C8H9NO2
- 平均分子量
- 151.16 g/mol
- 単同位体質量
- 151.06332853
名称と識別子
- 優先名称
- 4-Nitro-o-xylene
- IUPAC
- 1,2-dimethyl-4-nitrobenzene
- 現地名
- 3,4-ジメチルニトロベンゼン
- 英語名
- 4-Nitro-o-xylene
- 分子式
- C8H9NO2
- 分子量
- 151.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
99-51-4- PubChem CID
- 7440
- DTXSID
DTXSID2025133- ChEMBL
CHEMBL1413373- UNII
- FI6475010K
- EC Number
- 202-761-6
- Nikkaji
- J95.095E
物性
構造計算による物性
- XLogP
- 2.9
- 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
- 2
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 153
実験および物理化学的性質
Color/Form
YELLOW PRISMS FROM ALCOHOL
CRYSTALLINE NEEDLES
YELLOW LIQ /2,4- & 2,5-ISOMERS/
Solubility
1 to 5 mg/mL at 59 °F (NTP, 1992)
INSOL IN WATER; SLIGHTLY SOL IN HOT ALCOHOL
SOL IN ETHER /NITROXYLENE/
Flash Point
225 °F (NTP, 1992)
107 °C
Boiling Point
489 °F at 748 mmHg (NTP, 1992)
254 °C @ 760 MM HG
Melting Point
86 to 88 °F (NTP, 1992)
30-31 °C
Physical Description
1,2-dimethyl-4-nitrobenzene appears as yellow prisms or yellow crystalline solid. (NTP, 1992)
Liquid
Yellow solid; [HSDB]
物理化学的性質
- 融点
- 29 °C · 29 °C
- 沸点
- 255 °C · 255 °C
- 比重(密度)
- 1.139 g/mL · 1.139 g/mL at 25 °C(lit.)
- 蒸気圧
- 21.73 Pa · 21.73Pa at 25℃
- 屈折率
- 1.555 · 1.555-1.557
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 0.1 g/l · 0.1g/l
- 外見
- Liquid
- 色
- White or Colorless to Yellow
- 水溶解度
- 100 mg/L · 100mg/L(25℃)
- BRN
- 2043245 · 2043245
- Henry's Law Constant
- 3.9 · 3.9×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- InChI
- 1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
- InChIKey
- HFZKOYWDLDYELC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1C)[N+]([O-])=O
- LogP
- -0.154 at · -0.154 at 32℃ and pH6.13
- CAS データベース
- 99 · 99-51-4(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1,2-dimethyl-4-nitro-(99-51-4)
- EPAの化学物質情報
- 4 · 4-Nitro-o-xylene (99-51-4)
化学的性質
化学的特性yellow crystalline solid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 69.8% (104 of 149) of all reports.
Warning
H302 (29.5%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (28.9%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (28.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 104 of 149 reports by companies.;There are 4 notifications provided by 45 of 149 reports by companies with hazard statement code(s).;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
Regulatory Information
Benzene, 1,2-dimethyl-4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,2-dimethyl-4-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Cease Manufacture Update: 19-07-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11082
Hazards Summary
Very toxic by inhalation, ingestion, and skin absorption; Emergency treatment: Nitrobenzene; Nitrobenzene causes skin irritation; It is toxic by all routes causing methemoglobinemia and liver injury; Estimated lethal dose in adults is 1-5 grams; [HSDB] A skin, eye, and mucous membrane irritant; [CAMEO] An irritant; [MSDSonline]
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. 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 used; if 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)
Nonfire Spill Response
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 ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 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 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 store this material in a refrigerator. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
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 an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
毒性情報
Adverse Effects
Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.;Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
法規制情報
Regulatory Information
Benzene, 1,2-dimethyl-4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,2-dimethyl-4-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Cease Manufacture Update: 19-07-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11082
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3447 6.1/PG 2
- hs_code
- 29042000
- risk_code
- 20/21/22-36/37/38-23/24/25
- 化審法
- (3)-399
- hazard_code
- Xn,T
- safety_code
- 22-36/37-45-36/37/39-26-13
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- 有毒物質データの
- 99-51-4(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used in organic synthesis and as gelatinizing accelerators for pyroxylin; [HSDB]
ORGANIC SYNTH; GELATINIZING ACCELERATORS FOR PYROXYLIN /NITRO-O-XYLENE/
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzene, 1,2-dimethyl-4-nitro-: ACTIVE
THERE ARE 3 ISOMERS (2,4-; 3,4-; & 2,5-). /NITROXYLENE/
応用分野
一般的な説明Yellow prisms or yellow crystalline solid.
上流・下流製品情報
下流製品
サプライヤー18 社
関連反応
化合物ノート
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