(2-methylphenyl)(phenyl)methanol

• ChemBase编号: 145048
• 分子式: C14H14O
• 平均质量: 198.26036
• 单一同位素质量: 198.10446507
• SMILES: Cc1ccccc1C(c1ccccc1)O
• Canonical SMILES: Cc1ccccc1C(c1ccccc1)O
• InChI: InChI=1S/C14H14O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,14-15H,1H3
• InChIKey: MXHXXJOHFRHBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylphenyl)(phenyl)methanol
• IUPAC传统名: phenyl-O-tolylcarbinol
• 别名: 2-甲基二苯甲醇; 2-甲基二苯基甲醇; 2-Methylbenzhydrol; Phenyl(o-tolyl)methanol; 2-Methyldiphenylmethanol; Phenyl o-tolyl carbinol; o-Methylbenzhydrol; α-(2-Methylphenyl)benzenemethanol; α-(2-Methylphenyl)benzyl Alcohol; 2-Methylbenzhydrol; (2-Methylphenyl)phenylmethanol; 2-Methylbenzhydrol; NSC 27910; Phenyl(2-tolyl)methanol

登记号

• CAS号: 7111-76-4; 5472-13-9
• EC号: 226-810-6
• MDL号: MFCD00004490
• Beilstein号: 1952703
• PubChem SID: 162239258; 24851408
• PubChem CID: 95659

理论计算性质

• Acid pKa: 13.759892
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5035577
• LogD (pH = 7.4): 3.5035574
• Log P: 3.5035577
• 摩尔折射率: 62.1979 cm^3
• 极化性: 24.190731 Å^3
• 极化表面积: 20.23 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

• 熔点: 93-95 °C(lit.); 93-95°C
• 沸点: 323 °C(lit.); 323°C

安全信息

• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98%; 95+%; 98+%
• 线性分子式: CH3C6H4CH(C6H5)OH

详细说明

Sigma Aldrich - 189960

包装
25 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 189960.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - M288920

A metabolite of the antihistaminic Orphenadrine (O695300).

参考文献

• Ellison, T. et al.: J. Pharmacol. Exp. Therap., 176, 284 (1971)
• Schultz, T. et al.: J. App. Toxicol., 13, 429 (1971)