aniline

• ChemBase编号: 4459
• 分子式: C6H7N
• 平均质量: 93.12648
• 单一同位素质量: 93.05784923
• SMILES: c1(ccccc1)N
• Canonical SMILES: Nc1ccccc1
• InChI: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
• InChIKey: PAYRUJLWNCNPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: aniline
• IUPAC传统名: aniline
• 别名: 苯胺, ACS; 聚苯胺; 苯胺; phenylamine; aminobenzene; Aminophen; Anilin; Anilin [czech]; Anilina; Aniline hydrobromide; Aniline oil; Aniline oil, phenylamine; Aniline(S#299)-Liq; Aniline, acs; Anilinum; Anyvim; Arylamine; BIDD:ER0581; Benzamine; Benzenamine; Benzene, amino; Benzene,amino (aniline); Benzeneamine; Benzidam; Blue oil; C.I. Oxidation base 1; CI Oxidation Base 1; Caswell No. 051C; Cyanol; D'aniline; HSDB 43; Huile d'aniline; Huile d'aniline [french]; Krystallin; Kyanol; Phenyleneamine; RCRA waste no. U012; Rcra waste number U012; nchembio.257-comp9; Aniline; Aniline, ACS; Polyaniline; C.I. 76000; ANILINE ACS REAGENT GRADE; Aniline

登记号

• CAS号: 25233-30-1; 62-53-3
• EC号: 200-539-3
• MDL号: MFCD00284320; MFCD00007629
• Beilstein号: 605631
• 默克索引号: 14659
• PubChem SID: 99443274; 24873981; 24846633; 24868780; 24848084; 160967891; 24854547
• PubChem CID: 6115
• CHEBI ID: 17296
• CHEMBL: 538
• Chemspider ID: 5889
• DrugBank ID: DB06728
• KEGG ID: C00292
• 美国药典/FDA物质标识码: SIR7XX2F1K
• 维基百科标题: Aniline

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.0882844
• LogD (pH = 7.4): 1.143567
• Log P: 1.1443199
• 摩尔折射率: 30.7584 cm^3
• 极化性: 11.497764 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.89
• LOG S: -0.71
• 溶解度: 1.80e+01 g/l

分子性质

理化性质

• 溶解度: 3.6 g/100 mL at 20°C in water; 36 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; methanol; Soluble in water
• 外观: APHA: ≤250; colorless to yellow liquid; Liquid; Powder
• 熔点: -6 °C(lit.); -6.3 °C; -6.3°C; -6°C
• 沸点: 183.5 - 184 °C; 183-184°C; 184 °C(lit.); 184.13°C
• 闪点: 158 °F; 70 °C; 70°C(158°F); 76 °C (closed cup and DIN 51758)
• 自燃点: 1139 °F; 540 °C (DIN 51794)
• 密度: 1.021; 1.0217 g/mL, liquid; 1.022 g/cm^3 at 20 °C; 1.022 g/mL at 20 °C; 1.022 g/mL at 25 °C(lit.)
• 折射率: 1.5860; n20/D 1.586; n20/D 1.586(lit.)
• 蒸汽压: .5 hPa at 20 °C; 0.7 mmHg ( 25 °C)
• 蒸汽密度: 3.22 (185 °C, vs air)
• 疏水性(logP): 0.90 [HANSCH,C ET AL. (1995)]
• pKb: 9.3
• 粘度: 3.71 cP (3.71 mPa·s at 25 °C
• 标准摩尔燃烧焓 (ΔcH^o298): -3394 kJ/mol

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate, Protect from light; Room Temperature (15-30°C), Store Under Nitrogen, Protect from light
• RTECS编号: BW6650000
• 欧盟危险性物质标志: Carc. Cat. 3; Dangerous for the environment (N); Muta. Cat. 3; 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); Toxic (T)
• 联合国危险货物编号: 1547; UN1547
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 澳大利亚Hazchem: 3X
• 危险公开号: 23/24/25-40-41-43-48/23/24/25-50-68; 23/24/25-40-41-43-48/23/24/25-68-50; R:20/21/22-40-48/23/24/25-50; R23/24/25 R40 R41 R43 R48/23/24/25 R68 R50
• 安全公开号: 26-27-36/37/39-45-46-61-63; S:28-45-61-36/37; S1/2 S26 S27 S36/37/39 S45 S46 S61 S63
• 欧盟危险货物分类: T1
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 153
• TSCA收录: 否; 是
• GHS危险品标识: GHS05; GHS06; GHS08; GHS09
• GHS警示词: Danger
• NFPA704:
  

  2

  3
• 爆炸极限: 11 %
• GHS危险声明: H301-H311-H317-H318-H331-H341-H351-H372-H400; H301-H311-H331-H317-H372-H341-H351-H318-H400-H227
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1547 6.1/PG 2

产品相关信息

• 纯度: ≥99.5%; ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); 95+%; 99%; 99+%
• 级别: ACS; ACS reagent; analytical standard; JIS special grade; PESTANAL®, analytical standard; puriss.; puriss. p.a.; purum; REAGENT; ReagentPlus®; SAJ first grade
• 燃烧残渣: ≤0.005%; ≤0.01% (as SO4)
• 杂质: <0.03% nitrobenzene (C6H5NO2); ≤0.003% nitrobenzene (C6H5NO2); ≤0.01% chlorobenzene; ≤0.1% water; ≤0.1% water (Karl Fischer); hydrocarbons, in accordance; Hydrocarbons, passes test; Nitrobenzene, passes test(lim. ~0.001%)
• 痕量阳离子: Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Zn: ≤1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: C6H5NH2

详细说明

MP Biomedicals - 02193865

Free Base

MP Biomedicals - 02193864

ACS Reagent Grade
Purity: >99.5%

DrugBank - DB06728

• Drug Groups: experimental
• Description: Aniline, phenylamine or aminobenzene is an organic compound with the formula C6H5NH2. Consisting of a phenyl group attached to an amino group, aniline is the prototypical aromatic amine. Being a precursor to many industrial chemicals, its main use is in the manufacture of precursors to polyurethane. Like most volatile amines, it possesses the somewhat unpleasant odour of rotten fish. It ignites readily, burning with a smoky flame characteristic of aromatic compounds. Aniline is colorless, but it slowly oxidizes and resinifies in air, giving a red-brown tint to aged samples.
• External Links: Wikipedia

Sigma Aldrich - 132934

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.
包装
18 L in steel drum
18 kg in steel drum
500 g in glass bottle
500 mL in glass bottle
2 kg in glass bottle
2, 2.5 L in glass bottle
Physical properties
材料在储存期间颜色变暗，成为红棕色，但纯度不会受到影响。
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - A9880

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.
Caution
储存期间颜色变暗。

Sigma Aldrich - 15112

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.
Caution
储存期间由于氧化造成颜色改变，但不会影响大多数应用。只有蒸馏之后才能得到无色产物。

Sigma Aldrich - 10410

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.
Caution
储存期间可变色

Sigma Aldrich - 45326

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.
法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 51788

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.

Sigma Aldrich - 10400

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.
Physical properties
材料在储存期间颜色变暗，成为红棕色，但纯度不会受到影响。

Sigma Aldrich - 242284

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.
包装
5, 100, 500 g in glass bottle
5, 100, 500 mL in glass bottle
Physical properties
材料在储存期间变暗成为红棕色，但纯度不会受到影响。

Sigma Aldrich - 01-5600

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.

Sigma Aldrich - 01-5610

Biochem/physiol Actions
The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and the formation of adducts with hemoglobin. In erythrocytes, this is associated with the release of iron and the accumulation of methemoglobin and the development of hemolytic anemia and inflammation of the spleen. Tumor formation is often observed in the spleen on prolonged administration.