4-(bromomethyl)-1,1-dimethylcyclohexane

• ChemBase ID: 247134
• Molecular Formular: C9H17Br
• Molecular Mass: 205.13528
• Monoisotopic Mass: 204.05136254
• SMILES: C1(CCC(CC1)CBr)(C)C
• Canonical SMILES: BrCC1CCC(CC1)(C)C
• InChI: InChI=1S/C9H17Br/c1-9(2)5-3-8(7-10)4-6-9/h8H,3-7H2,1-2H3
• InChIKey: ZUZBRSXFMYGTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,1-dimethylcyclohexane
• IUPAC Traditional name: 4-(bromomethyl)-1,1-dimethylcyclohexane
• Synonyms: 4-(bromomethyl)-1,1-dimethylcyclohexane

Database IDs

• MDL Number: MFCD21776121
• PubChem SID: 164303044
• PubChem CID: 66469450

CALCULATED PROPERTIES

• Log P: 3.7228596
• Molar Refractivity: 49.0645 cm^3
• Polarizability: 19.209402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7228596
• LogD (pH = 7.4): 3.7228596

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.764

Product Information

• Purity: 95%