(4-methylphenyl)(phenyl)methanone

• ChemBase编号: 70406
• 分子式: C14H12O
• 平均质量: 196.24448
• 单一同位素质量: 196.088815
• SMILES: C(=O)(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: WXPWZZHELZEVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methylphenyl)(phenyl)methanone
• IUPAC传统名: (4-methylphenyl)(phenyl)methanone
• 别名: 4-甲基二苯甲酮; 4-甲基苯甲酮; Phenyl(p-tolyl)methanone; (4-Methylphenyl)(phenyl)methanone; 4-Methylbenzophenone 99%; 4-Methylbenzophenone; (4-methylphenyl)(phenyl)methanone; (Phenyl)(4-methylphenyl)methanone; 4-Benzoyltoluene; 4-Methylphenyl Phenyl Ketone; NSC 4898; Phenyl p-Tolyl Ketone; Phenyl(4-tolyl)methanone; p-Benzoyltoluene; p-Methylbenzophenone; 4-Methylbenzophenone; (4-Methylphenyl)phenylmethanone; p-METHYLBENZOPHENONE

登记号

• CAS号: 134-84-9
• EC号: 205-159-1
• MDL号: MFCD00008553
• Beilstein号: 1909310
• 默克索引号: 147317
• PubChem SID: 162036125; 24896789
• PubChem CID: 8652

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9460201
• LogD (pH = 7.4): 3.9460201
• Log P: 3.9460201
• 摩尔折射率: 61.6747 cm^3
• 极化性: 23.796497 Å^3
• 极化表面积: 17.07 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: 51 - 53°C; 53-57°C; 56.5-57 °C(lit.); 56.5-57°C
• 沸点: 326 °C(lit.); 326°C; 326°C
• 闪点: 143°C(289°F)
• 疏水性(logP): 3.679

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• RTECS编号: DJ1750000
• 德国WGK号: 3
• TSCA收录: false; 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: 95%; 95+%; 98%; 99%
• 线性分子式: CH3C6H4COC6H5

详细说明

MP Biomedicals - 05206524

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M29959

包装
10, 50, 250 g in poly bottle

Toronto Research Chemicals - M288770

Benzophenone estrogenicity toxicity structure activity.

参考文献

• Gantichev, T., et al.: J. Med. Chem., 37, 4164 (1994)
• Routledge, E., et al.: Biol. Chem., 272, 3280 (1994)
• Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1994)