3-(4-chloro-2-cyanophenoxy)benzoic acid

• ChemBase ID: 276011
• Molecular Formular: C14H8ClNO3
• Molecular Mass: 273.67122
• Monoisotopic Mass: 273.0192708
• SMILES: c1(c(Oc2cc(C(=O)O)ccc2)ccc(c1)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)ccc1Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H8ClNO3/c15-11-4-5-13(10(6-11)8-16)19-12-3-1-2-9(7-12)14(17)18/h1-7H,(H,17,18)
• InChIKey: HDWIYYARUFAODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-cyanophenoxy)benzoic acid
• IUPAC Traditional name: 3-(4-chloro-2-cyanophenoxy)benzoic acid
• Synonyms: 3-(4-chloro-2-cyanophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD17085689
• PubChem SID: 164331921
• PubChem CID: 54593967

CALCULATED PROPERTIES

• Acid pKa: 3.823198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9114636
• LogD (pH = 7.4): 0.33968154
• Log P: 3.5912569
• Molar Refractivity: 70.0814 cm^3
• Polarizability: 26.711775 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 4.129

Product Information

• Purity: 95%