1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione

• ChemBase ID: 113504
• Molecular Formular: C10H13BrO2
• Molecular Mass: 245.11302
• Monoisotopic Mass: 244.00989166
• SMILES: C12(C(=O)C(=O)C(C1(C)C)CC2)CBr
• Canonical SMILES: BrCC12CCC(C2(C)C)C(=O)C1=O
• InChI: InChI=1S/C10H13BrO2/c1-9(2)6-3-4-10(9,5-11)8(13)7(6)12/h6H,3-5H2,1-2H3
• InChIKey: XJXZFLDQSFSDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
• IUPAC Traditional name: 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
• Synonyms: 1-Bromomethyl-7,7-dimethyl-bicyclo[2.2.1]heptane-2,3-dione

Database IDs

• MDL Number: MFCD03660130
• PubChem SID: 162097946
• PubChem CID: 5198403

CALCULATED PROPERTIES

• Acid pKa: 17.702198
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9129198
• LogD (pH = 7.4): 2.9129198
• Log P: 2.9129198
• Molar Refractivity: 53.0721 cm^3
• Polarizability: 20.648626 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.272

Product Information

• Purity: 95+%