2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

• ChemBase编号: 130731
• 分子式: C21H26Cl2O
• 平均质量: 365.33654
• 单一同位素质量: 364.13607081
• SMILES: CC(C)(C)CC(C)(C)c1ccc(c(c1)Cc1ccc(cc1Cl)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cc1cc(ccc1O)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
• InChIKey: HQVZOORKDNCGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• IUPAC传统名: clofoctol
• 别名: 叔辛酚氯; 氯福克酚; Clofoctol; clofoctol

登记号

• CAS号: 37693-01-9
• EC号: 253-632-6
• MDL号: MFCD00079014
• PubChem SID: 162225009; 24892485
• PubChem CID: 2799

理论计算性质

• Acid pKa: 10.283095
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.9908166
• LogD (pH = 7.4): 7.9902587
• Log P: 7.9908237
• 摩尔折射率: 104.2773 cm^3
• 极化性: 40.66963 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: SL0533000
• 德国WGK号: 2
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Others

产品相关信息

• 级别: analytical standard
• 成盐信息: Free Base

详细说明

Sigma Aldrich - C2290

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C2290.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.