3-cyanonaphthalene-1-carboxylic acid

• ChemBase ID: 282338
• Molecular Formular: C12H7NO2
• Molecular Mass: 197.18948
• Monoisotopic Mass: 197.04767847
• SMILES: c1(C(=O)O)c2c(cc(C#N)c1)cccc2
• Canonical SMILES: N#Cc1cc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C12H7NO2/c13-7-8-5-9-3-1-2-4-10(9)11(6-8)12(14)15/h1-6H,(H,14,15)
• InChIKey: UZINDHOUKODBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 3-cyanonaphthalene-1-carboxylic acid
• Synonyms: 3-cyanonaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD17977212
• PubChem SID: 180667869
• PubChem CID: 11171590

CALCULATED PROPERTIES

• Acid pKa: 3.43339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42079008
• LogD (pH = 7.4): -0.9178291
• Log P: 2.4764016
• Molar Refractivity: 55.486 cm^3
• Polarizability: 21.996967 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%