3-chloro-5-methylphenol

• ChemBase ID: 294387
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: Cc1cc(O)cc(Cl)c1
• Canonical SMILES: Cc1cc(O)cc(c1)Cl
• InChI: InChI=1S/C7H7ClO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3
• InChIKey: QXHZLCYUCTZZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methylphenol
• IUPAC Traditional name: chloro-M-cresol
• Synonyms: 3-Chloro-5-methylphenol

Database IDs

• CAS Number: 58291-77-3
• MDL Number: MFCD08234650
• PubChem SID: 180679918
• PubChem CID: 14854

CALCULATED PROPERTIES

• Acid pKa: 8.91803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7869818
• LogD (pH = 7.4): 2.7742474
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.567613 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%