2,2-dibromo-1-methylcyclopropane-1-carboxylic acid

• ChemBase ID: 25653
• Molecular Formular: C5H6Br2O2
• Molecular Mass: 257.90794
• Monoisotopic Mass: 255.87345343
• SMILES: C1(C(C1)(Br)Br)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)CC1(Br)Br
• InChI: InChI=1S/C5H6Br2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)
• InChIKey: QPIUEPZQJYZZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-1-methylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dibromo-1-methylcyclopropane-1-carboxylic acid
• Synonyms: 2,2-Dibromo-1-methylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD00760330
• PubChem SID: 160988960
• PubChem CID: 2758037

CALCULATED PROPERTIES

• Acid pKa: 2.4644635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2078011
• LogD (pH = 7.4): -1.8502625
• Log P: 1.7214884
• Molar Refractivity: 40.3455 cm^3
• Polarizability: 15.900494 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false