4-methoxynaphthalene-1-carbonyl chloride

• ChemBase编号: 173067
• 分子式: C12H9ClO2
• 平均质量: 220.65166
• 单一同位素质量: 220.02910721
• SMILES: c1ccc2c(c1)c(ccc2OC)C(=O)Cl
• Canonical SMILES: COc1ccc(c2c1cccc2)C(=O)Cl
• InChI: InChI=1S/C12H9ClO2/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3
• InChIKey: DCHGODSBSWBLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxynaphthalene-1-carbonyl chloride
• IUPAC传统名: 4-methoxynaphthalene-1-carbonyl chloride
• 别名: 4-Methoxy-1-naphthalenecarbonyl Chloride; 4-Methoxy-1-naphthoyl Chloride

登记号

• CAS号: 70696-57-0
• PubChem SID: 164228977
• PubChem CID: 11458687

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9959638
• LogD (pH = 7.4): 2.9959638
• Log P: 2.9959638
• 摩尔折射率: 60.0861 cm^3
• 极化性: 24.095844 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

• 外观: Brown Solid

详细说明

Toronto Research Chemicals - M264765

Used in the preparation of isoindole derivatives for treatment of gastrointestinal diseases.