2,2-dimethyl-1-phenylcyclopropane-1-carboxylic acid

• ChemBase ID: 306628
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(C(C1)(C)C)(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C12H14O2/c1-11(2)8-12(11,10(13)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)
• InChIKey: LWXTZDYJBKYJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-phenylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-1-phenylcyclopropane-1-carboxylic acid
• Synonyms: 2,2-dimethyl-1-phenylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 33795-08-3
• MDL Number: MFCD02632333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8319606
• LogD (pH = 7.4): 0.059395675
• Log P: 2.833335
• Molar Refractivity: 53.6626 cm^3
• Polarizability: 21.15321 Å^3
• Polar Surface Area: 37.3 Å^2