4-chloro-2-(hydroxymethyl)phenol

• ChemBase ID: 7185
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: c1(ccc(c(c1)CO)O)Cl
• Canonical SMILES: OCc1cc(Cl)ccc1O
• InChI: InChI=1S/C7H7ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-3,9-10H,4H2
• InChIKey: AFPSETMCMFRVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(hydroxymethyl)phenol
• IUPAC Traditional name: 4-chloro-2-(hydroxymethyl)phenol
• Synonyms: 5-Chloro-2-hydroxybenzyl alcohol; 5-Chloro-2-hydroxybenzyl alcohol; (5-Chloro-2-hydroxyphenyl)methanol; 4-Chloro-2-(hydroxymethyl)phenol; 5-Chloro-2-hydroxybenzyl alcohol; 5-氯-2-羟基苯甲醇

Database IDs

• CAS Number: 5330-38-1
• MDL Number: MFCD00021967
• PubChem SID: 160970492
• PubChem CID: 79238

CALCULATED PROPERTIES

• Acid pKa: 9.35549
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5063152
• LogD (pH = 7.4): 1.5016211
• Log P: 1.5063754
• Molar Refractivity: 39.6596 cm^3
• Polarizability: 15.2836895 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C; 90-91°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%