2-chloro-5-cyanobenzoic acid

• ChemBase ID: 797377
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: c1(C(=O)O)c(ccc(c1)C#N)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C8H4ClNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
• InChIKey: OZNRJPYVSBAJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-cyanobenzoic acid
• IUPAC Traditional name: 2-chloro-5-cyanobenzoic acid
• Synonyms: 2-Chloro-5-cyanobenzoic acid

Database IDs

• CAS Number: 89891-83-8

CALCULATED PROPERTIES

• Acid pKa: 2.866011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49202222
• LogD (pH = 7.4): -1.3975271
• Log P: 2.0909696
• Molar Refractivity: 43.8406 cm^3
• Polarizability: 16.456064 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%