6-cyanonaphthalene-2-carboxylic acid

• ChemBase ID: 244002
• Molecular Formular: C12H7NO2
• Molecular Mass: 197.18948
• Monoisotopic Mass: 197.04767847
• SMILES: C(=O)(c1cc2c(cc(C#N)cc2)cc1)O
• Canonical SMILES: N#Cc1ccc2c(c1)ccc(c2)C(=O)O
• InChI: InChI=1S/C12H7NO2/c13-7-8-1-2-10-6-11(12(14)15)4-3-9(10)5-8/h1-6H,(H,14,15)
• InChIKey: OZXBANYHKBTOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyanonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-cyanonaphthalene-2-carboxylic acid
• Synonyms: 6-cyanonaphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD20638327
• PubChem SID: 164299912
• PubChem CID: 12433090

CALCULATED PROPERTIES

• Acid pKa: 3.9888492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9562112
• LogD (pH = 7.4): -0.6890293
• Log P: 2.4764016
• Molar Refractivity: 55.486 cm^3
• Polarizability: 21.9933 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%