3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 289992
• Molecular Formular: C14H14Cl2O2
• Molecular Mass: 285.16576
• Monoisotopic Mass: 284.03708505
• SMILES: O=C(C1C(C)(C)C1/C=C(\Cl)/c1ccc(Cl)cc1)O
• Canonical SMILES: Cl/C(=C\C1C(C1(C)C)C(=O)O)/c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14Cl2O2/c1-14(2)10(12(14)13(17)18)7-11(16)8-3-5-9(15)6-4-8/h3-7,10,12H,1-2H3,(H,17,18)/b11-7-
• InChIKey: OLKWYZYVQYPFIM-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-(2-Chloro-2-(4-chlorophenyl)vinyl)-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 88419-72-1
• PubChem SID: 180675523
• PubChem CID: 12892961

CALCULATED PROPERTIES

• Acid pKa: 4.1183906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5361595
• LogD (pH = 7.4): 0.8450748
• Log P: 3.9323633
• Molar Refractivity: 73.5498 cm^3
• Polarizability: 28.394802 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%