methyl 2-(methylamino)benzoate

• ChemBase编号: 85637
• 分子式: C9H11NO2
• 平均质量: 165.18914
• 单一同位素质量: 165.0789786
• SMILES: O(C(=O)c1c(cccc1)NC)C
• Canonical SMILES: COC(=O)c1ccccc1NC
• InChI: InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3
• InChIKey: GVOWHGSUZUUUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(methylamino)benzoate
• IUPAC传统名: methyl 2-(methylamino)benzoate
• 别名: N-甲基邻氨基苯甲酸甲酯; N-甲基邻氨基苯甲酸甲酯; Dimethyl anthranilate; N-Methylanthranilic acid methyl ester; Methyl 2-methylaminobenzoate; Methyl N-methylanthranilate; Methyl N-methylanthranilate; 2-(Methoxycarbonyl)-N-methylaniline; Methyl 2-(methylamino)benzoate

登记号

• CAS号: 85-91-6
• EC号: 201-642-6
• MDL号: MFCD00017183
• Beilstein号: 607217
• PubChem SID: 24901282; 162072753; 24884335; 24901283
• PubChem CID: 6826
• FEMA编号: 2718
• 欧洲委员会编号: 756c; 2105
• Flavis Number: 9.781

理论计算性质

• Acid pKa: 19.591175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0993118
• LogD (pH = 7.4): 2.0994985
• Log P: 2.099501
• 摩尔折射率: 48.2771 cm^3
• 极化性: 17.730164 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 17-19 °C(lit.); 17-19°C; 17-19°C
• 沸点: 256 °C(lit.); 256-258°C; 256-258°C
• 闪点: 113 °C; 113°C; 133°C(271°F); 235.4 °F
• 密度: 1.126; 1.126 g/mL at 25 °C(lit.); 1.130
• 折射率: 1.579; 1.5800; n20/D 1.579(lit.); n20/D 1.580
• 感官: blossom; grape; orange

安全信息

• 保存注意事项: Irritant
• RTECS编号: CB3500000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥95.0% (GC); ≥97%; ≥98%; 98%
• 级别: FG; Kosher; natural; NI; technical
• 线性分子式: 2-(CH3NH)C6H4CO2CH3
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - W271810

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 65820

包装
100 mL in glass bottle

Sigma Aldrich - W271802

包装
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum