2-methoxybenzoyl chloride

• ChemBase编号: 86666
• 分子式: C8H7ClO2
• 平均质量: 170.59298
• 单一同位素质量: 170.01345714
• SMILES: O=C(c1ccccc1OC)Cl
• Canonical SMILES: COc1ccccc1C(=O)Cl
• InChI: InChI=1S/C8H7ClO2/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
• InChIKey: RZNHSEZOLFEFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxybenzoyl chloride
• IUPAC传统名: 2-methoxybenzoyl chloride
• 别名: 邻茴香酰氯; 2-甲氧基苯甲酰氯; 2-(Methyloxy)benzoyl Chloride; 2-Anisoyl Chloride; 2-Methoxybenzoic Acid Chloride; 2-Methoxybenzoyl Chloride; o-Methoxybenzoyl Chloride; ortho-Anisoyl Chloride; 2-Methoxybenzoyl chloride; 2-(Chlorocarbonyl)anisole; o-Anisoyl chloride; 2-Methoxybenzoyl chloride

登记号

• CAS号: 21615-34-9
• EC号: 244-477-5
• MDL号: MFCD00000664
• Beilstein号: 607605
• PubChem SID: 162073782; 24855402
• PubChem CID: 88969

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0064871
• LogD (pH = 7.4): 2.0064871
• Log P: 2.0064871
• 摩尔折射率: 43.6359 cm^3
• 极化性: 16.621872 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 128-129 °C/8 mmHg(lit.); 128-129°C; 128-129°C/8mm
• 闪点: 183.2 °F; 84 °C; 84°C; 84°C(184°F)
• 密度: 1.146; 1.146 g/mL at 25 °C(lit.); 1.268
• 折射率: 1.5724; n20/D 1.572; n20/D 1.572(lit.)

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1729; UN1729
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34; 34-36/37
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314-H318-H227; H314-H335
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1729 8/PG 2

产品相关信息

• 纯度: ≥97.0% (T); 97%
• 级别: purum
• 线性分子式: CH3OC6H4COCl

详细说明

Sigma Aldrich - 254703

包装
5, 25 g in glass bottle

Toronto Research Chemicals - M261020

2-Methoxybenzoyl Chloride is an aromatic acyl chloride derived from anisic acid. 2-Methoxybenzoyl Chloride is used in the preparation of a wide range of compounds such as anti-virals, anti-bacterials and antitumor agents.

参考文献

• Li, Z. et al.: Chem. Biol. Drug Des., 79, 1018 (2012)
• Liu, W. et al.: Huax. Tong., 74, 665 (2012)
• Sousa, E. et al.: Eur. J. Med. Chem., 44, 3830 (2012)