3-cyclopropylbenzoic acid

• ChemBase ID: 796985
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(C(=O)O)cc(ccc1)C1CC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CC1
• InChI: InChI=1S/C10H10O2/c11-10(12)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2,(H,11,12)
• InChIKey: RQRAQQYDNSRVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropylbenzoic acid
• IUPAC Traditional name: 3-cyclopropylbenzoic acid
• Synonyms: 3-Cyclopropylbenzoic acid

Database IDs

• CAS Number: 1129-06-2

CALCULATED PROPERTIES

• Acid pKa: 4.064474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.964424
• LogD (pH = 7.4): -0.708818
• Log P: 2.412112
• Molar Refractivity: 45.7028 cm^3
• Polarizability: 17.36764 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%