3-chloro-4-cyanobenzoic acid

• ChemBase ID: 244624
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: C(=O)(c1cc(c(C#N)cc1)Cl)O
• Canonical SMILES: N#Cc1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C8H4ClNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12)
• InChIKey: GGFAMPXDXCRALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-cyanobenzoic acid
• IUPAC Traditional name: 3-chloro-4-cyanobenzoic acid
• Synonyms: 3-chloro-4-cyanobenzoic acid

Database IDs

• MDL Number: MFCD18392433
• PubChem SID: 164300534
• PubChem CID: 22612069

CALCULATED PROPERTIES

• Acid pKa: 3.3960834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4917134E-4
• LogD (pH = 7.4): -1.3129327
• Log P: 2.0909696
• Molar Refractivity: 43.8406 cm^3
• Polarizability: 16.455591 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%