基本情報
- 標準SMILES
Cc1ccc([N+](=O)[O-])c(C)c1- InChIKey
BBUPBICWUURTNP-UHFFFAOYSA-N- 分子式
- C8H9NO2
- 平均分子量
- 151.16 g/mol
- 単同位体質量
- 151.06332853
概要
1,3-dimethyl-4-nitrobenzene is a light yellow to amber liquid. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Nitro-m-xylene
- IUPAC
- 2,4-dimethyl-1-nitrobenzene
- 現地名
- 2,4-ジメチルニトロベンゼン
- 英語名
- 4-Nitro-1,3-dimethylbenzene
- 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
89-87-2- PubChem CID
- 6991
- DTXSID
DTXSID2025135- ChEMBL
CHEMBL3182934- UNII
- 7EM84EUE05
- EC Number
- 201-947-4
- Nikkaji
- J44.130I
物性
構造計算による物性
- XLogP
- 2.7
- 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
物理化学的性質
- 融点
- 7 · 7-9 °C(lit.)
- 沸点
- 244 °C · 244 °C(lit.)
- 比重(密度)
- 1.117 g/mL · 1.117 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.549(lit.)
- 闪点
- 225 °F · 225 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 外見
- 液体
- 色
- クリアイエロー
- 水溶解度
- 133 mg/L · 133mg/L(20℃)
- BRN
- 1865656 · 1865656
- Henry's Law Constant
- 3.9 · 3.9×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- 安定性
- 安定。強塩基、強酸化剤とは相容れない。
- InChI
- 1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
- InChIKey
- BBUPBICWUURTNP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(c(C)c1)[N+]([O-])=O
- CAS データベース
- 89 · 89-87-2(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzene, 2,4-dimethyl-1-nitro-(89-87-2)
- EPAの化学物質情報
- 4 · 4-Nitro-m-xylene (89-87-2)
化学的性質
化学的特性yellow to amber or deep yellow-green liquid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (98.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
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.
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 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.
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)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1665 6.1/PG 2
- hs_code
- 29042000
- risk_code
- 22-20/21/22-36/37/38-23/24/25
- 化審法
- (3)-399
- 消防法
- 危-4-3-III
- hazard_code
- Xn,T
- safety_code
- 36/37-45-36/37/39-26-13
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
用途と製造
応用分野
一般的な説明Light yellow to amber liquid.
上流・下流製品情報
上流原料
下流製品
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