1-bromo-3-methylcyclohexane

• ChemBase ID: 274257
• Molecular Formular: C7H13Br
• Molecular Mass: 177.08212
• Monoisotopic Mass: 176.02006242
• SMILES: C1C(Br)CCCC1C
• Canonical SMILES: CC1CCCC(C1)Br
• InChI: InChI=1S/C7H13Br/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3
• InChIKey: CAKVGNXMAZLDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methylcyclohexane
• IUPAC Traditional name: cyclohexane, 1-bromo-3-methyl-
• Synonyms: 1-bromo-3-methylcyclohexane

Database IDs

• MDL Number: MFCD00046336
• PubChem SID: 164330167
• PubChem CID: 95431

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1077998
• LogD (pH = 7.4): 3.1077998
• Log P: 3.1077998
• Molar Refractivity: 39.8586 cm^3
• Polarizability: 15.573505 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.846

Product Information

• Purity: 95%