2,4-dichloro-6-methylphenol

• ChemBase ID: 87253
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: Oc1c(cc(cc1Cl)Cl)C
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)O
• InChI: InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
• InChIKey: WJQZZLQMLJPKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methylphenol
• IUPAC Traditional name: 4,6-dichloro-O-cresol
• Synonyms: 4,6-Dichloro-o-cresol; 4,6-Dichloro-2-methylphenol; 2,4-Dichloro-6-methylphenol

Database IDs

• CAS Number: 1570-65-6
• MDL Number: MFCD00019988
• PubChem SID: 162074364
• PubChem CID: 15292

CALCULATED PROPERTIES

• Acid pKa: 7.822962
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3891454
• LogD (pH = 7.4): 3.2531607
• Log P: 3.3911912
• Molar Refractivity: 42.6897 cm^3
• Polarizability: 16.50065 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C
• Boiling Point: 225-226°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Store under Argon