2-(naphthalene-1-carbonyl)benzoic acid

• ChemBase ID: 59339
• Molecular Formular: C18H12O3
• Molecular Mass: 276.28608
• Monoisotopic Mass: 276.07864424
• SMILES: c1ccc2c(c1)c(ccc2)C(=O)c1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C18H12O3/c19-17(15-9-3-4-10-16(15)18(20)21)14-11-5-7-12-6-1-2-8-13(12)14/h1-11H,(H,20,21)
• InChIKey: OXCYAVHGYGKEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalene-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(naphthalene-1-carbonyl)benzoic acid
• Synonyms: 2-(1-Naphthoyl)benzoic acid

Database IDs

• MDL Number: MFCD00014313
• PubChem SID: 162064102
• PubChem CID: 78723

CALCULATED PROPERTIES

• Acid pKa: 3.436627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.027149
• LogD (pH = 7.4): 0.68629616
• Log P: 4.0796585
• Molar Refractivity: 80.3399 cm^3
• Polarizability: 31.838032 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false