4-(2-cyano-3-fluorophenoxy)benzoic acid

• ChemBase ID: 271632
• Molecular Formular: C14H8FNO3
• Molecular Mass: 257.2166232
• Monoisotopic Mass: 257.04882134
• SMILES: c1(c(Oc2ccc(C(=O)O)cc2)cccc1F)C#N
• Canonical SMILES: N#Cc1c(cccc1F)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H8FNO3/c15-12-2-1-3-13(11(12)8-16)19-10-6-4-9(5-7-10)14(17)18/h1-7H,(H,17,18)
• InChIKey: DDAKUCMYPGKAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyano-3-fluorophenoxy)benzoic acid
• IUPAC Traditional name: 4-(2-cyano-3-fluorophenoxy)benzoic acid
• Synonyms: 4-(2-cyano-3-fluorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD07432805
• PubChem SID: 164327542
• PubChem CID: 4771042

CALCULATED PROPERTIES

• Acid pKa: 4.294817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9005181
• LogD (pH = 7.4): 0.16315301
• Log P: 3.129914
• Molar Refractivity: 65.493 cm^3
• Polarizability: 24.530933 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.559

Product Information

• Purity: 95%