1-(naphthalen-1-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 799067
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: C1(CC1)(C(=O)O)c1c2ccccc2ccc1
• Canonical SMILES: OC(=O)C1(CC1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H12O2/c15-13(16)14(8-9-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,15,16)
• InChIKey: OUJODVKEBCXFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(naphthalen-1-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(naphthalen-1-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 124276-38-6

CALCULATED PROPERTIES

• Acid pKa: 4.5888004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.275332
• LogD (pH = 7.4): 0.49989966
• Log P: 3.2357454
• Molar Refractivity: 61.0891 cm^3
• Polarizability: 25.005056 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%