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

• ChemBase ID: 244581
• Molecular Formular: C14H8ClNO3
• Molecular Mass: 273.67122
• Monoisotopic Mass: 273.0192708
• SMILES: O(c1c(cc(C(=O)O)cc1)Cl)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1Oc1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C14H8ClNO3/c15-11-7-9(14(17)18)5-6-13(11)19-12-4-2-1-3-10(12)8-16/h1-7H,(H,17,18)
• InChIKey: FLWFXICVOGXLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16385559
• PubChem SID: 164300491
• PubChem CID: 61396302

CALCULATED PROPERTIES

• Acid pKa: 4.133846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2097745
• LogD (pH = 7.4): 0.51389825
• Log P: 3.5912569
• Molar Refractivity: 70.0814 cm^3
• Polarizability: 26.738178 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.997

Product Information

• Purity: 95%