2-chloro-4-(hydroxymethyl)phenol

• ChemBase ID: 242818
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: c1(c(ccc(c1)CO)O)Cl
• Canonical SMILES: OCc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C7H7ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,9-10H,4H2
• InChIKey: KWFBSEGXKSQRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(hydroxymethyl)phenol
• IUPAC Traditional name: 2-chloro-4-(hydroxymethyl)phenol
• Synonyms: 2-chloro-4-(hydroxymethyl)phenol

Database IDs

• MDL Number: MFCD06202632
• PubChem SID: 164298728
• PubChem CID: 257456

CALCULATED PROPERTIES

• Acid pKa: 7.9146485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5047185
• LogD (pH = 7.4): 1.3914354
• Log P: 1.5063754
• Molar Refractivity: 39.6596 cm^3
• Polarizability: 15.308573 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%