(2-chloro-5-nitrophenyl)methyl 9H-xanthene-9-carboxylate

• ChemBase编号: 79630
• 分子式: C21H14ClNO5
• 平均质量: 395.79256
• 单一同位素质量: 395.05605023
• SMILES: [N+](=O)(c1ccc(c(c1)COC(=O)C1c2ccccc2Oc2c1cccc2)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1COC(=O)C1c2ccccc2Oc2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C21H14ClNO5/c22-17-10-9-14(23(25)26)11-13(17)12-27-21(24)20-15-5-1-3-7-18(15)28-19-8-4-2-6-16(19)20/h1-11,20H,12H2
• InChIKey: ZJSHUGGBBPICEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloro-5-nitrophenyl)methyl 9H-xanthene-9-carboxylate
• IUPAC传统名: (2-chloro-5-nitrophenyl)methyl 9H-xanthene-9-carboxylate
• 别名: 2-chloro-5-nitrobenzyl 9H-xanthene-9-carboxylate

登记号

• MDL号: MFCD00102176
• PubChem SID: 162044393
• PubChem CID: 2775265

理论计算性质

• Acid pKa: 18.097881
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.229222
• LogD (pH = 7.4): 5.229222
• Log P: 5.229222
• 摩尔折射率: 103.7291 cm^3
• 极化性: 39.56526 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false