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

• ChemBase ID: 113745
• Molecular Formular: C10H15BrO
• Molecular Mass: 231.1295
• Monoisotopic Mass: 230.0306271
• SMILES: C12(C(C(CC1=O)CC2)(C)C)CBr
• Canonical SMILES: BrCC12CCC(C2(C)C)CC1=O
• InChI: InChI=1S/C10H15BrO/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7H,3-6H2,1-2H3
• InChIKey: NWKJJEBSNWZSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1-(bromomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: (1S,4R)-1-Bromomethyl-7,7-dimethyl-bicyclo[2.2.1]heptan-2-one

Database IDs

• MDL Number: MFCD00830482
• PubChem SID: 162098920
• PubChem CID: 99102

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: 20.477789 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+%