4-(3-chloro-4-methoxyphenyl)-3-fluorophenol

• ChemBase ID: 292232
• Molecular Formular: C13H10ClFO2
• Molecular Mass: 252.6687032
• Monoisotopic Mass: 252.03533546
• SMILES: Oc1ccc(c2ccc(OC)c(Cl)c2)c(F)c1
• Canonical SMILES: COc1ccc(cc1Cl)c1ccc(cc1F)O
• InChI: InChI=1S/C13H10ClFO2/c1-17-13-5-2-8(6-11(13)14)10-4-3-9(16)7-12(10)15/h2-7,16H,1H3
• InChIKey: CHBWIKLYQAPALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methoxyphenyl)-3-fluorophenol
• IUPAC Traditional name: 4-(3-chloro-4-methoxyphenyl)-3-fluorophenol
• Synonyms: 3'-Chloro-2-fluoro-4'-methoxy-[1,1'-biphenyl]-4-ol

Database IDs

• CAS Number: 1261946-56-8
• MDL Number: MFCD18313911
• PubChem SID: 180677763
• PubChem CID: 53219590

CALCULATED PROPERTIES

• Acid pKa: 8.704616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.905712
• LogD (pH = 7.4): 3.8850973
• Log P: 3.9059813
• Molar Refractivity: 64.6595 cm^3
• Polarizability: 25.932325 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%