1-(3,5-dimethylphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 260437
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(c2cc(cc(c2)C)C)(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C12H14O2/c1-8-5-9(2)7-10(6-8)12(3-4-12)11(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: AEZQFJBQJQUQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3,5-dimethylphenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08445121
• PubChem SID: 164316347
• PubChem CID: 16228540

CALCULATED PROPERTIES

• Acid pKa: 4.6279345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3472898
• LogD (pH = 7.4): 0.5702851
• Log P: 3.2731116
• Molar Refractivity: 54.7213 cm^3
• Polarizability: 20.99851 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.756

Product Information

• Purity: 95%