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

• ChemBase ID: 272071
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: C1(C(C1)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C1CC1c1cccc2c1cccc2
• InChI: InChI=1S/C14H12O2/c15-14(16)13-8-12(13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-13H,8H2,(H,15,16)
• InChIKey: YQPCJQVAXDLWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12068256
• PubChem SID: 164327981
• PubChem CID: 43810282

CALCULATED PROPERTIES

• Acid pKa: 4.7136617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1154094
• LogD (pH = 7.4): 0.3377574
• Log P: 2.9667504
• Molar Refractivity: 61.1367 cm^3
• Polarizability: 25.006468 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%