2-chloro-3-methylphenol

• ChemBase ID: 125263
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: Clc1c(cccc1O)C
• Canonical SMILES: Clc1c(C)cccc1O
• InChI: InChI=1S/C7H7ClO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
• InChIKey: HKHXLHGVIHQKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylphenol
• IUPAC Traditional name: 2-chloro-m-cresol
• Synonyms: 2-Chloro-hydroxytoluene; 2-Chloro-m-cresol; 2-Chloro-m-cresol; 2-chloro-3-methylphenol

Database IDs

• MDL Number: MFCD00036178
• PubChem SID: 162219613
• PubChem CID: 14852
• Chemspider ID: 14162
• Wikipedia Title: 2-Chloro-m-cresol

CALCULATED PROPERTIES

• Acid pKa: 8.102706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.786071
• LogD (pH = 7.4): 2.7091625
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.583633 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 78.1 °C
• Density: 1.228 g/cm^3
• Hydrophobicity(logP): 2.654

Product Information

• Purity: 95%