2-cyclopropylbenzoic acid

• ChemBase ID: 61502
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(c(C2CC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C1CC1
• InChI: InChI=1S/C10H10O2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2,(H,11,12)
• InChIKey: NEWMOJFYPOJQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylbenzoic acid
• IUPAC Traditional name: 2-cyclopropylbenzoic acid
• Synonyms: 2-Cyclopropylbenzoic acid

Database IDs

• CAS Number: 3158-74-5
• MDL Number: MFCD01550965
• PubChem SID: 162027243
• PubChem CID: 909948

CALCULATED PROPERTIES

• Acid pKa: 4.0715876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9712273
• LogD (pH = 7.4): -0.7044696
• Log P: 2.412112
• Molar Refractivity: 45.7028 cm^3
• Polarizability: 17.368814 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%