3-chloro-5-fluoro-4-methoxyphenol

• ChemBase ID: 296745
• Molecular Formular: C7H6ClFO2
• Molecular Mass: 176.5727432
• Monoisotopic Mass: 176.00403533
• SMILES: COc1c(cc(cc1Cl)O)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)O
• InChI: InChI=1S/C7H6ClFO2/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3,10H,1H3
• InChIKey: GHNZALBLIAFCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-4-methoxyphenol
• IUPAC Traditional name: 3-chloro-5-fluoro-4-methoxyphenol
• Synonyms: 3-Chloro-5-fluoro-4-methoxyphenol; 3-氯-5-氟-4-甲氧基苯酚, JRD

Database IDs

• MDL Number: MFCD09832264
• PubChem SID: 180682276
• PubChem CID: 46737504

CALCULATED PROPERTIES

• Acid pKa: 8.393677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.258205
• LogD (pH = 7.4): 2.2170618
• Log P: 2.258756
• Molar Refractivity: 39.5233 cm^3
• Polarizability: 15.162422 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%