methyl 4-iodo-3-methylbenzoate

• ChemBase编号: 89203
• 分子式: C9H9IO2
• 平均质量: 276.07103
• 单一同位素质量: 275.96472753
• SMILES: O=C(c1cc(c(cc1)I)C)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)I
• InChI: InChI=1S/C9H9IO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
• InChIKey: HCSGWQGKCVQIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-iodo-3-methylbenzoate
• IUPAC传统名: methyl 4-iodo-3-methylbenzoate
• 别名: 4-碘-3-甲基苯甲酸甲酯; Methyl 4-iodo-3-methylbenzoate; 4-Iodo-3-methylbenzoic acid methyl ester; Methyl 4-iodo-3-methylbenzoate; 4-Iodo-m-toluic Acid Methyl Ester; Methyl 3-Methyl-4-iodobenzoate; Methyl 4-Iodo-3-methylbenzoate; NSC 28460; 4-Iodo-3-methylbenzoic Acid Methyl Ester

登记号

• CAS号: 5471-81-8
• MDL号: MFCD02683863
• PubChem SID: 162076086
• PubChem CID: 231757

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4190886
• LogD (pH = 7.4): 3.4190886
• Log P: 3.4190886
• 摩尔折射率: 56.487 cm^3
• 极化性: 21.718027 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

• 熔点: 59-62°C

安全信息

• 保存注意事项: Harmful; Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - I708600

Used in the synthesis of novel colchicine-derived nitrate esters as immunosuppressant agents.

参考文献

• Keown, P., et al.: Drugs, 40, 315 (1990)
• Shi, Q., et al.: Bioorg. Med. Chem., 5, 2277 (1990)