1-(bromomethyl)-4-tert-butylcyclohexane

• ChemBase ID: 281253
• Molecular Formular: C11H21Br
• Molecular Mass: 233.18844
• Monoisotopic Mass: 232.08266267
• SMILES: C(C1CCC(CC1)CBr)(C)(C)C
• Canonical SMILES: BrCC1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C11H21Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h9-10H,4-8H2,1-3H3
• InChIKey: OXGDKDFWZLJUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-tert-butylcyclohexane
• IUPAC Traditional name: 1-(bromomethyl)-4-tert-butylcyclohexane
• Synonyms: 1-(bromomethyl)-4-tert-butylcyclohexane

Database IDs

• MDL Number: MFCD11847599
• PubChem SID: 180666784
• PubChem CID: 13175542

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4544473
• LogD (pH = 7.4): 4.4544473
• Log P: 4.4544473
• Molar Refractivity: 58.2141 cm^3
• Polarizability: 22.861738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.572

Product Information

• Purity: 95%