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

• ChemBase ID: 276168
• Molecular Formular: C14H8ClNO3
• Molecular Mass: 273.67122
• Monoisotopic Mass: 273.0192708
• SMILES: c1(c(Oc2cc(C(=O)O)ccc2)cccc1Cl)C#N
• Canonical SMILES: N#Cc1c(cccc1Cl)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H8ClNO3/c15-12-5-2-6-13(11(12)8-16)19-10-4-1-3-9(7-10)14(17)18/h1-7H,(H,17,18)
• InChIKey: UTRMVLSXRKAUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17509340
• PubChem SID: 164332078
• PubChem CID: 54594039

CALCULATED PROPERTIES

• Acid pKa: 3.8231754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9114417
• LogD (pH = 7.4): 0.33967078
• Log P: 3.5912569
• Molar Refractivity: 70.0814 cm^3
• Polarizability: 26.735853 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.999

Product Information

• Purity: 95%