3,5-dichloro-4-(hydroxymethyl)phenol

• ChemBase ID: 292454
• Molecular Formular: C7H6Cl2O2
• Molecular Mass: 193.02734
• Monoisotopic Mass: 191.97448479
• SMILES: OCc1c(Cl)cc(O)cc1Cl
• Canonical SMILES: OCc1c(Cl)cc(cc1Cl)O
• InChI: InChI=1S/C7H6Cl2O2/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,10-11H,3H2
• InChIKey: BSGDGPHCFWORGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(hydroxymethyl)phenol
• IUPAC Traditional name: 3,5-dichloro-4-(hydroxymethyl)phenol
• Synonyms: 3,5-Dichloro-4-(hydroxymethyl)phenol

Database IDs

• CAS Number: 720679-54-9
• PubChem SID: 180677985
• PubChem CID: 55253114

CALCULATED PROPERTIES

• Acid pKa: 8.025043
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1091342
• LogD (pH = 7.4): 2.0186975
• Log P: 2.11042
• Molar Refractivity: 44.4644 cm^3
• Polarizability: 17.251984 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%