2-chloro-4-(3-fluoro-4-methoxyphenyl)phenol

• ChemBase ID: 292204
• Molecular Formular: C13H10ClFO2
• Molecular Mass: 252.6687032
• Monoisotopic Mass: 252.03533546
• SMILES: Oc1ccc(c2ccc(OC)c(F)c2)cc1Cl
• Canonical SMILES: COc1ccc(cc1F)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C13H10ClFO2/c1-17-13-5-3-9(7-11(13)15)8-2-4-12(16)10(14)6-8/h2-7,16H,1H3
• InChIKey: BGJSWYUYDPQDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261892-00-5
• MDL Number: MFCD18315600
• PubChem SID: 180677735
• PubChem CID: 53221336

CALCULATED PROPERTIES

• Acid pKa: 7.875797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9041698
• LogD (pH = 7.4): 3.7817194
• Log P: 3.9059813
• Molar Refractivity: 64.6595 cm^3
• Polarizability: 25.927727 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%