3-(naphthalen-2-yl)prop-2-ynoic acid

• ChemBase编号: 143971
• 分子式: C13H8O2
• 平均质量: 196.20142
• 单一同位素质量: 196.0524295
• SMILES: c1ccc2cc(ccc2c1)C#CC(=O)O
• Canonical SMILES: OC(=O)C#Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H8O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,(H,14,15)
• InChIKey: XWMRRMQMFPBLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-2-yl)prop-2-ynoic acid
• IUPAC传统名: 3-(naphthalen-2-yl)prop-2-ynoic acid
• 别名: 3-(2-Naphthyl)prop-2-ynoic acid; 3-(2-naphthyl)prop-2-ynoic acid

登记号

• CAS号: 4843-43-0
• MDL号: MFCD00181402
• PubChem SID: 162238188
• PubChem CID: 2834388

理论计算性质

• Acid pKa: 3.2458673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9075834
• LogD (pH = 7.4): -0.29533535
• Log P: 3.1416805
• 摩尔折射率: 54.8985 cm^3
• 极化性: 22.783482 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H8O2

详细说明

Sigma Aldrich - CBR00186

Other Notes
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