[4,5-dichloro-2-(hydroxymethyl)phenyl]methanol

• ChemBase ID: 16026
• Molecular Formular: C8H8Cl2O2
• Molecular Mass: 207.05392
• Monoisotopic Mass: 205.99013486
• SMILES: c1(c(cc(c(c1)Cl)Cl)CO)CO
• Canonical SMILES: OCc1cc(Cl)c(cc1CO)Cl
• InChI: InChI=1S/C8H8Cl2O2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2,11-12H,3-4H2
• InChIKey: WSCRUXVCUXHCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,5-dichloro-2-(hydroxymethyl)phenyl]methanol
• IUPAC Traditional name: [4,5-dichloro-2-(hydroxymethyl)phenyl]methanol
• Synonyms: 4,5-Dichloro-1,2-benzenedimethanol

Database IDs

• CAS Number: 24006-92-6
• MDL Number: MFCD06656516
• PubChem SID: 160979333
• PubChem CID: 13096434

CALCULATED PROPERTIES

• Acid pKa: 14.463554
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6466357
• LogD (pH = 7.4): 1.6466357
• Log P: 1.6466357
• Molar Refractivity: 49.2994 cm^3
• Polarizability: 19.09014 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%