2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane

• ChemBase ID: 112426
• Molecular Formular: C10H17Br
• Molecular Mass: 217.14598
• Monoisotopic Mass: 216.05136254
• SMILES: CC1(C)C2CCC1(C)C(Br)C2
• Canonical SMILES: BrC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C10H17Br/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3
• InChIKey: OTOQMOVZIUGCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
• Synonyms: BORNYL BROMIDE

Database IDs

• CAS Number: 4443-48-5
• PubChem SID: 162098231
• PubChem CID: 138249

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.529545
• LogD (pH = 7.4): 3.529545
• Log P: 3.529545
• Molar Refractivity: 51.3488 cm^3
• Polarizability: 20.32744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223840

MP Biomedicals Rare Chemical collection