1-(naphthalen-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 799068
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: C1(CC1)(C(=O)O)c1ccc2c(cccc2)c1
• Canonical SMILES: OC(=O)C1(CC1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H12O2/c15-13(16)14(7-8-14)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,15,16)
• InChIKey: MBNILIMKOCLKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(naphthalen-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(naphthalen-2-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 623583-91-5

CALCULATED PROPERTIES

• Acid pKa: 4.57896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2665799
• LogD (pH = 7.4): 0.49166948
• Log P: 3.2357454
• Molar Refractivity: 61.0891 cm^3
• Polarizability: 25.004238 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%