7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 113322
• Molecular Formular: C10H15BrO
• Molecular Mass: 231.1295
• Monoisotopic Mass: 230.0306271
• SMILES: C12(C(C(CC1=O)CC2)(CBr)C)C
• Canonical SMILES: BrCC1(C)C2CCC1(C)C(=O)C2
• InChI: InChI=1S/C10H15BrO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3
• InChIKey: JOXACTPHKLKJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106877
• PubChem CID: 556879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8123016
• LogD (pH = 7.4): 2.8123016
• Log P: 2.8123016
• Molar Refractivity: 52.3012 cm^3
• Polarizability: 20.477575 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.147

Product Information

• Purity: 95+%