1-(bromomethyl)-3-methylcyclohexane

• ChemBase ID: 246436
• Molecular Formular: C8H15Br
• Molecular Mass: 191.1087
• Monoisotopic Mass: 190.03571248
• SMILES: C1C(CBr)CCCC1C
• Canonical SMILES: BrCC1CCCC(C1)C
• InChI: InChI=1S/C8H15Br/c1-7-3-2-4-8(5-7)6-9/h7-8H,2-6H2,1H3
• InChIKey: BGOJDDZASWXFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-methylcyclohexane
• IUPAC Traditional name: 1-(bromomethyl)-3-methylcyclohexane
• Synonyms: 1-(bromomethyl)-3-methylcyclohexane

Database IDs

• MDL Number: MFCD21296516
• PubChem SID: 164302346
• PubChem CID: 65438347

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4228125
• LogD (pH = 7.4): 3.4228125
• Log P: 3.4228125
• Molar Refractivity: 44.5894 cm^3
• Polarizability: 17.388346 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.245

Product Information

• Purity: 95%