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

• ChemBase ID: 130731
• Molecular Formular: C21H26Cl2O
• Molecular Mass: 365.33654
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• IUPAC Traditional name: clofoctol
• Synonyms: Clofoctol; clofoctol; 叔辛酚氯; 氯福克酚

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 10.283095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.9908166
• LogD (pH = 7.4): 7.9902587
• Log P: 7.9908237
• Molar Refractivity: 104.2773 cm^3
• Polarizability: 40.66963 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: SL0533000
• German water hazard class: 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Grade: analytical standard
• Salt Data: Free Base

DETAILS

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.