3-(2,2-dichloro-1-methylcyclopropyl)prop-2-ynoic acid

• ChemBase ID: 311241
• Molecular Formular: C7H6Cl2O2
• Molecular Mass: 193.02734
• Monoisotopic Mass: 191.97448479
• SMILES: C1(C(C#CC(=O)O)(C1)C)(Cl)Cl
• Canonical SMILES: OC(=O)C#CC1(C)CC1(Cl)Cl
• InChI: InChI=1S/C7H6Cl2O2/c1-6(3-2-5(10)11)4-7(6,8)9/h4H2,1H3,(H,10,11)
• InChIKey: UTBZSIVDVZZJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dichloro-1-methylcyclopropyl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(2,2-dichloro-1-methylcyclopropyl)prop-2-ynoic acid
• Synonyms: 3-(2,2-dichloro-1-methylcyclopropyl)prop-2-ynoic acid

Database IDs

• CAS Number: 2566-08-7
• MDL Number: MFCD01572594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.52406555
• LogD (pH = 7.4): -1.1845497
• Log P: 2.3246284
• Molar Refractivity: 43.2757 cm^3
• Polarizability: 16.179165 Å^3
• Polar Surface Area: 37.3 Å^2