3-(2,2-dichloroethenyl)-4-methylphenol

• ChemBase ID: 81137
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: ClC(=Cc1c(ccc(c1)O)C)Cl
• Canonical SMILES: ClC(=Cc1cc(O)ccc1C)Cl
• InChI: InChI=1S/C9H8Cl2O/c1-6-2-3-8(12)4-7(6)5-9(10)11/h2-5,12H,1H3
• InChIKey: CAOZFMIGIHKIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dichloroethenyl)-4-methylphenol
• IUPAC Traditional name: 3-(2,2-dichloroethenyl)-4-methylphenol
• Synonyms: 3-(2,2-dichlorovinyl)-4-methylphenol

Database IDs

• MDL Number: MFCD01935190
• PubChem SID: 162068256
• PubChem CID: 262679

CALCULATED PROPERTIES

• Acid pKa: 9.712685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.674106
• LogD (pH = 7.4): 3.6720355
• Log P: 3.6741323
• Molar Refractivity: 63.166 cm^3
• Polarizability: 19.905201 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true