(4-chloro-2-methoxyphenyl)methanol

• ChemBase ID: 145894
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: COc1cc(ccc1CO)Cl
• Canonical SMILES: COc1cc(Cl)ccc1CO
• InChI: InChI=1S/C8H9ClO2/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4,10H,5H2,1H3
• InChIKey: AXXPZAITCCIOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-methoxyphenyl)methanol
• IUPAC Traditional name: (4-chloro-2-methoxyphenyl)methanol
• Synonyms: 4-Chloro-2-methoxybenzyl alcohol; 4-氯-2-甲氧基苄醇

Database IDs

• CAS Number: 55685-75-1
• MDL Number: MFCD02683547
• PubChem SID: 162240094; 24874505
• PubChem CID: 3549393

CALCULATED PROPERTIES

• Acid pKa: 14.650093
• 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: 17.190744 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 47-51 °C(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(Cl)CH2OH

DETAILS

Sigma Aldrich - 525715

Packaging
5 g in glass bottle