2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 264413
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(C(C1)C(=O)O)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C1CC1c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H14O2/c1-7-3-4-9(5-8(7)2)10-6-11(10)12(13)14/h3-5,10-11H,6H2,1-2H3,(H,13,14)
• InChIKey: FJKGZKQEZYZESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068268
• PubChem SID: 164320323
• PubChem CID: 21190475

CALCULATED PROPERTIES

• Acid pKa: 4.759121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1914723
• LogD (pH = 7.4): 0.41503364
• Log P: 3.0041163
• Molar Refractivity: 54.7689 cm^3
• Polarizability: 21.000156 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.896

Product Information

• Purity: 95%