2-aminobenzonitrile

• ChemBase编号: 15062
• 分子式: C7H6N2
• 平均质量: 118.13594
• 单一同位素质量: 118.0530982
• SMILES: c1ccc(c(c1)C#N)N
• Canonical SMILES: N#Cc1ccccc1N
• InChI: InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2
• InChIKey: HLCPWBZNUKCSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-aminobenzonitrile
• IUPAC传统名: benzonitrile, 2-amino-
• 别名: 2-氰基苯胺; 邻氨基苯腈; 2-氨基苯甲腈; o-Aminobenzonitrile; 2-Cyanoaniline; Anthranilonitrile; 2-Aminobenzonitrile; 2-Aminobenzonitrile; ANTHRANILONITRILE; 4-(Carbomethoxy)aniline; 4-(Methoxycarbonyl)aniline; 4-Aminobenzenecarboxylic Acid Methyl Ester; 4-Aminobenzoic Acid Methyl Ester; Methyl 4-Aminobenzoate; Methyl 4-Aminophenylcarboxylate; Methyl Aniline-4-carboxylate; Methyl p-Aminobenzoate; NSC 3783; p-(Methoxycarbonyl)aniline; p-Aminobenzoic Acid Methyl Ester; p-Carbomethoxyaniline; 4-Aminobenzoic Acid Methyl Ester

登记号

• CAS号: 1885-29-6; 619-45-4
• EC号: 217-549-9
• MDL号: MFCD00007631
• Beilstein号: 907187
• PubChem SID: 24891392; 24845998; 160978369
• PubChem CID: 72913

理论计算性质

• 摩尔折射率: 36.48 cm^3
• 极化性: 13.302024 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0000793
• LogD (pH = 7.4): 1.0004119
• Log P: 1.000416

分子性质

理化性质

• 外观: Light Pink Solid
• 熔点: 45-48 °C(lit.); 45-48°C; 45-49°C; 45-50 °C; 47-49°C
• 沸点: 148-150°C/20mm; 267-268 °C(lit.); 267-268°C; 286°C
• 闪点: 113°C; 145°C(293°F)

安全信息

• 保存注意事项: Harmful; IRRITANT, TOXIC
• RTECS编号: CB4575000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3439
• 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): III
• 危险公开号: 20/21/22-36/37/38-43; 21
• 安全公开号: 26-36/37; 36/37
• TSCA收录: true; 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H317-H319-H332-H335; H311
• GHS警示性声明: P261-P280-P305 + P351 + P338; P280H-P309-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC); 98%
• 级别: purum
• 线性分子式: H2NC6H4CN

详细说明

MP Biomedicals - 05211951

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A89901

包装
25, 100 g in glass bottle

Toronto Research Chemicals - A591505

Protected 4-Aminobenzoic Acid (A591500). Widely distributed in nature as a B complex factor. Baker’s yeast contains 5 to 6 ppm, brewer’s yeast from 10 to 100 ppm. Occurs free and in ester form.

参考文献

• Robbins, M.L., et al.: J. Immunol., 64, 431 (1950)
• Roshick, C., et al.: J. Biol. Chem., 275, 38111 (1950)
• He, J., et al.: Chem. Biol., 10, 1225 (1950)
• Jiang, W., et al.: Science, 316, 1188 (1950)
• Zocher, G., et al.: J. Mol. Biol., 373, 65 (2007)