3-chloro-5-(hydroxymethyl)phenol

• ChemBase ID: 806383
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: c1(cc(cc(c1)CO)Cl)O
• Canonical SMILES: OCc1cc(O)cc(c1)Cl
• InChI: InChI=1S/C7H7ClO2/c8-6-1-5(4-9)2-7(10)3-6/h1-3,9-10H,4H2
• InChIKey: VSRUFSDOVHICLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(hydroxymethyl)phenol
• IUPAC Traditional name: 3-chloro-5-(hydroxymethyl)phenol
• Synonyms: 3-CHLORO-5-(HYDROXYMETHYL)PHENOL

Database IDs

• CAS Number: 885270-34-8

CALCULATED PROPERTIES

• Acid pKa: 8.636675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5060605
• LogD (pH = 7.4): 1.4820553
• Log P: 1.5063754
• Molar Refractivity: 39.6596 cm^3
• Polarizability: 15.29233 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%