(5-chloro-2-methoxyphenyl)methanol

• ChemBase ID: 138308
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: COc1ccc(cc1CO)Cl
• Canonical SMILES: OCc1cc(Cl)ccc1OC
• InChI: InChI=1S/C8H9ClO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5H2,1H3
• InChIKey: GFCZAZVHUMJMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methoxyphenyl)methanol
• IUPAC Traditional name: (5-chloro-2-methoxyphenyl)methanol
• Synonyms: (5-chloro-2-methoxyphenyl)methanol; 5-Chloro-2-methoxybenzyl alcohol; 5-氯-2-甲氧苄基醇

Database IDs

• CAS Number: 7035-10-1
• MDL Number: MFCD00086350
• PubChem SID: 162232564
• PubChem CID: 4357585

CALCULATED PROPERTIES

• Acid pKa: 14.575914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6522695
• LogD (pH = 7.4): 1.6522695
• Log P: 1.6522695
• Molar Refractivity: 44.1419 cm^3
• Polarizability: 17.182604 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C; 56-61 °C(lit.)
• Hydrophobicity(logP): 1.876

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H3(OCH3)CH2OH