1-bromo-4-propylcyclohexane

• ChemBase ID: 180512
• Molecular Formular: C9H17Br
• Molecular Mass: 205.13528
• Monoisotopic Mass: 204.05136254
• SMILES: C1(CCC(CC1)CCC)Br
• Canonical SMILES: CCCC1CCC(CC1)Br
• InChI: InChI=1S/C9H17Br/c1-2-3-8-4-6-9(10)7-5-8/h8-9H,2-7H2,1H3
• InChIKey: KZCKOVSBURQMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-propylcyclohexane
• IUPAC Traditional name: 1-bromo-4-propylcyclohexane
• Synonyms: 1-Bromo-4-propylcyclohexane

Database IDs

• CAS Number: 91175-02-9
• PubChem SID: 164236422
• PubChem CID: 14047241

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.996937
• LogD (pH = 7.4): 3.996937
• Log P: 3.996937
• Molar Refractivity: 49.0606 cm^3
• Polarizability: 19.211033 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true