4-cyclopropylbenzoic acid

• ChemBase ID: 799424
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(C(=O)O)ccc(cc1)C1CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CC1
• InChI: InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)
• InChIKey: GJCRWEAWEDESNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropylbenzoic acid
• IUPAC Traditional name: 4-cyclopropylbenzoic acid
• Synonyms: 4-cyclopropylbenzoic acid

Database IDs

• CAS Number: 1798-82-9

CALCULATED PROPERTIES

• Acid pKa: 4.223606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1157417
• LogD (pH = 7.4): -0.60514426
• Log P: 2.412112
• Molar Refractivity: 45.7028 cm^3
• Polarizability: 17.367712 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%