4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid

• ChemBase ID: 56214
• Molecular Formular: C9H12Br2O4
• Molecular Mass: 343.99718
• Monoisotopic Mass: 341.91023286
• SMILES: C1(C(C(CC(C1Br)Br)C(=O)O)C(=O)O)C
• Canonical SMILES: BrC1CC(C(=O)O)C(C(C1Br)C)C(=O)O
• InChI: InChI=1S/C9H12Br2O4/c1-3-6(9(14)15)4(8(12)13)2-5(10)7(3)11/h3-7H,2H2,1H3,(H,12,13)(H,14,15)
• InChIKey: ZLBZDHSWWOYOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
• IUPAC Traditional name: 4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
• Synonyms: 4,5-Dibromo-3-methylcyclohexane-1,2-dicarboxylic acid

Database IDs

• MDL Number: MFCD12197722
• PubChem SID: 162060977
• PubChem CID: 44615880

CALCULATED PROPERTIES

• Acid pKa: 3.3949547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0783476
• LogD (pH = 7.4): -4.1785936
• Log P: 2.096426
• Molar Refractivity: 59.6574 cm^3
• Polarizability: 23.734509 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false