benzyl 2-(benzyloxy)-5-nitrobenzoate

• ChemBase编号: 161833
• 分子式: C21H17NO5
• 平均质量: 363.36338
• 单一同位素质量: 363.11067265
• SMILES: c1cc(cc(c1OCc1ccccc1)C(=O)OCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(ccc1OCc1ccccc1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C21H17NO5/c23-21(27-15-17-9-5-2-6-10-17)19-13-18(22(24)25)11-12-20(19)26-14-16-7-3-1-4-8-16/h1-13H,14-15H2
• InChIKey: FYRIDDBMDNIGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-(benzyloxy)-5-nitrobenzoate
• IUPAC传统名: benzyl 2-(benzyloxy)-5-nitrobenzoate
• 别名: Benzyl 2-(Benzyloxy)-5-nitrobenzoate; 5-Nitro-2-(phenylmethoxy)benzoic Acid Phenylmethyl Ester; 2-Benzyloxy-5-nitro-benzoic Acid Benzyl Ester

登记号

• PubChem SID: 162255968
• PubChem CID: 71313898

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.207982
• LogD (pH = 7.4): 5.207982
• Log P: 5.207982
• 摩尔折射率: 101.0964 cm^3
• 极化性: 38.30627 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B287145

Mesalazine intermediate.