diphenylmethanol

• ChemBase编号: 88125
• 分子式: C13H12O
• 平均质量: 184.23378
• 单一同位素质量: 184.088815
• SMILES: OC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
• InChIKey: QILSFLSDHQAZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenylmethanol
• IUPAC传统名: benzhydrol
• 别名: 二苯基甲醇; α-苯基苯甲醇; 二苯基甲醇; 二苯甲醇; Benzhydrol; Diphenylcarbinol; Hydroxydiphenylmethane; Diphenylmethanol; α-Phenylbenzenemethanol; Benzhydryl Alcohol; Benzohydrol; Diphenylmethyl Alcohol; NSC 32150; α-Phenylbenzyl Alcohol; Benzhydrol; Diphenylmethanol; Benzhydrol; Diphenyl carbinol; Diphenylmethanol

登记号

• CAS号: 91-01-0
• EC号: 202-033-8
• MDL号: MFCD00004488
• Beilstein号: 1424379
• 默克索引号: 141090
• PubChem SID: 162075157; 24866820; 24891706
• PubChem CID: 7037
• Chemspider ID: 6770
• 维基百科标题: Diphenylmethanol

理论计算性质

• Acid pKa: 13.747925
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9901361
• LogD (pH = 7.4): 2.9901361
• Log P: 2.9901361
• 摩尔折射率: 57.1567 cm^3
• 极化性: 22.424734 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

• 溶解度: 0.5 g/L (20 °C) in water
• 外观: White crystals
• 熔点: 64-68°C; 64-68°C; 65 - 67°C; 65-67 °C; 65-67 °C(lit.); 69 °C
• 沸点: 297-298 °C(lit.); 297-298°C; 297-298°C; 298 °C
• 闪点: 160°C(320°F)
• 密度: 1.103 g/cm3
• 疏水性(logP): 2.452

安全信息

• 保存注意事项: Irritant
• RTECS编号: DC7452000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38; 52/53; R36 R37 R38
• 安全公开号: 26-36; 61; S26 S27 S28 S29 S30 S33 S35 S36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H303-H402-H412; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P273-P312-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.0% (GC); 95%; 95+%; 97%; 99%
• 级别: puriss.
• 线性分子式: (C6H5)2CHOH

详细说明

Sigma Aldrich - B4856

包装
100, 500 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - B193800

Intermediate in the preparation of Modafinil (M482500).

参考文献

• Kumar, C., et al.: Eur. J. Med. Chem., 44, 1223 (2009)
• The protection of OH groups as benzhydryl ethers can be catalyzed by sulfuric acid: Org. Synth. Coll., 4, 72 (1963); Angew. Chem. Int. Ed., 15, 281 (1976). See also Benzhydryl bromide, L02211. Thiols, e.g. in cysteine residues in peptide synthesis, can be protected as thioethers in the presence of TFA or HBr/AcOH: J. Chem. Soc. (C), 2683 (1970). The group can be cleaved by TFA in the presence of a cation scavenger, e.g. phenol or anisole (same ref.), or by Na in liquid NH₃: J. Am. Chem. Soc., 84, 3887 (1962). See Appendix 6.
• Carboxyl groups can be protected by esterification in benzene with tosic acid catalyst. Deprotection can be effected with the same catalyst by refluxing in toluene, which undergoes electrophilic alkylation: Tetrahedron Lett., 37, 1965 (1996).