3-chloro-4-(hydroxymethyl)phenol

• ChemBase ID: 290134
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: OCc1c(Cl)cc(O)cc1
• Canonical SMILES: OCc1ccc(cc1Cl)O
• InChI: InChI=1S/C7H7ClO2/c8-7-3-6(10)2-1-5(7)4-9/h1-3,9-10H,4H2
• InChIKey: BDQASBWZSSWBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(hydroxymethyl)phenol
• IUPAC Traditional name: 3-chloro-4-(hydroxymethyl)phenol
• Synonyms: 3-Chloro-4-(hydroxymethyl)phenol

Database IDs

• CAS Number: 171569-42-9
• MDL Number: MFCD00238558
• PubChem SID: 180675665
• PubChem CID: 21287815

CALCULATED PROPERTIES

• Acid pKa: 8.745537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5061302
• LogD (pH = 7.4): 1.4873275
• Log P: 1.5063754
• Molar Refractivity: 39.6596 cm^3
• Polarizability: 15.297315 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%