2-chloro-6-fluoro-3-methoxyphenol

• ChemBase ID: 292165
• Molecular Formular: C7H6ClFO2
• Molecular Mass: 176.5727432
• Monoisotopic Mass: 176.00403533
• SMILES: Oc1c(F)ccc(OC)c1Cl
• Canonical SMILES: COc1ccc(c(c1Cl)O)F
• InChI: InChI=1S/C7H6ClFO2/c1-11-5-3-2-4(9)7(10)6(5)8/h2-3,10H,1H3
• InChIKey: YJSDVAWUSTVUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-methoxyphenol
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methoxyphenol
• Synonyms: 2-Chloro-6-fluoro-3-methoxyphenol; 2-Chloro-6-fluoro-3-methoxyphenol; 2-氯-6-氟-3-甲氧基苯酚, JRD

Database IDs

• CAS Number: 1017777-60-4
• MDL Number: MFCD09832266
• PubChem SID: 180677696
• PubChem CID: 46737505

CALCULATED PROPERTIES

• Acid pKa: 7.0702043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2473319
• LogD (pH = 7.4): 1.7705268
• Log P: 2.258756
• Molar Refractivity: 39.5233 cm^3
• Polarizability: 15.177917 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°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: 95+%; 97%