1-(2-bromoethyl)-3-methylcyclohexane

• ChemBase ID: 235893
• Molecular Formular: C9H17Br
• Molecular Mass: 205.13528
• Monoisotopic Mass: 204.05136254
• SMILES: C1C(CCCC1CCBr)C
• Canonical SMILES: BrCCC1CCCC(C1)C
• InChI: InChI=1S/C9H17Br/c1-8-3-2-4-9(7-8)5-6-10/h8-9H,2-7H2,1H3
• InChIKey: SHDXMKOFILDWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-3-methylcyclohexane
• IUPAC Traditional name: 1-(2-bromoethyl)-3-methylcyclohexane
• Synonyms: 1-(2-bromoethyl)-3-methylcyclohexane

Database IDs

• MDL Number: MFCD20281675
• PubChem SID: 164291803
• PubChem CID: 64249313

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7894273
• LogD (pH = 7.4): 3.7894273
• Log P: 3.7894273
• Molar Refractivity: 49.2674 cm^3
• Polarizability: 19.209265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.774

Product Information

• Purity: 95%