(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 165492
• Molecular Formular: C8H10Br2O2
• Molecular Mass: 297.9718
• Monoisotopic Mass: 295.90475356
• SMILES: [C@@H]1([C@H](C1(C)C)C(=O)O)C=C(Br)Br
• Canonical SMILES: BrC(=C[C@H]1[C@H](C1(C)C)C(=O)O)Br
• InChI: InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1
• InChIKey: MDIQXIJPQWLFSD-NJGYIYPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: (1S-cis)-3-(2,2-Dibromoethenyl)-2,2-dimethyl-cyclopropanecarboxylic Acid; 1S-cis-Decamethrinic Acid

Database IDs

• CAS Number: 72691-18-0
• PubChem SID: 162259625
• PubChem CID: 10924480

CALCULATED PROPERTIES

• Acid pKa: 2.874405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04999381
• LogD (pH = 7.4): -0.8621839
• Log P: 2.6255505
• Molar Refractivity: 63.8577 cm^3
• Polarizability: 20.921204 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 112-114°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D212400

A pesticide transformation product.

REFERENCES

• Ivanyi, R., et al.: Electrophoresis, 25, 2675 (2004)