4-methyl-2-(2-phenyldiazen-1-yl)phenol

• ChemBase编号: 110197
• 分子式: C13H12N2O
• 平均质量: 212.24718
• 单一同位素质量: 212.09496301
• SMILES: Cc1ccc(O)c(c1)/N=N/c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)/N=N/c1ccccc1)O
• InChI: InChI=1S/C13H12N2O/c1-10-7-8-13(16)12(9-10)15-14-11-5-3-2-4-6-11/h2-9,16H,1H3
• InChIKey: NJOXSODFMZIZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-phenyldiazen-1-yl)phenol
• IUPAC传统名: 4-methyl-2-(phenylazo)phenol
• 别名: 2-PHENYLAZO-p-CRESOL

登记号

• PubChem SID: 162106343
• PubChem CID: 5359530

理论计算性质

• Acid pKa: 12.382748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5889945
• LogD (pH = 7.4): 4.588991
• Log P: 4.5889955
• 摩尔折射率: 67.3991 cm^3
• 极化性: 23.93691 Å^3
• 极化表面积: 44.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05214083

MP Biomedicals Rare Chemical collection