3-(1-carboxycyclopropyl)benzoic acid

• ChemBase ID: 799069
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1(C(=O)O)cc(ccc1)C1(CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)C1(CC1)C(=O)O
• InChI: InChI=1S/C11H10O4/c12-9(13)7-2-1-3-8(6-7)11(4-5-11)10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: HRTUUBPEGYUROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-carboxycyclopropyl)benzoic acid
• IUPAC Traditional name: 3-(1-carboxycyclopropyl)benzoic acid
• Synonyms: 3-(1-carboxycyclopropyl)benzoic acid

Database IDs

• CAS Number: 124276-91-1

CALCULATED PROPERTIES

• Acid pKa: 3.4616692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4633892
• LogD (pH = 7.4): -4.573399
• Log P: 1.9038517
• Molar Refractivity: 51.8951 cm^3
• Polarizability: 19.863485 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%