2-chloro-4-(hydroxymethyl)-6-methoxyphenol

• ChemBase ID: 296014
• Molecular Formular: C8H9ClO3
• Molecular Mass: 188.60826
• Monoisotopic Mass: 188.02402183
• SMILES: COc1cc(cc(c1O)Cl)CO
• Canonical SMILES: COc1cc(CO)cc(c1O)Cl
• InChI: InChI=1S/C8H9ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,10-11H,4H2,1H3
• InChIKey: VQEZBFOBPUKDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(hydroxymethyl)-6-methoxyphenol
• IUPAC Traditional name: 2-chloro-4-(hydroxymethyl)-6-methoxyphenol
• Synonyms: 5-Chlorovanillyl alcohol; 3-Chloro-4-hydroxy-5-methoxybenzyl alcohol; 3-氯-4-羟基-5-甲氧基 苯甲醇

Database IDs

• CAS Number: 20624-92-4
• MDL Number: MFCD00016870
• PubChem SID: 180681545
• PubChem CID: 4181655

CALCULATED PROPERTIES

• Acid pKa: 8.465584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3482379
• LogD (pH = 7.4): 1.3131672
• Log P: 1.3487041
• Molar Refractivity: 46.1228 cm^3
• Polarizability: 17.864784 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%