1-bromo-4-methylcyclohexane

• ChemBase ID: 301917
• Molecular Formular: C7H13Br
• Molecular Mass: 177.08212
• Monoisotopic Mass: 176.02006242
• SMILES: CC1CCC(CC1)Br
• Canonical SMILES: CC1CCC(CC1)Br
• InChI: InChI=1S/C7H13Br/c1-6-2-4-7(8)5-3-6/h6-7H,2-5H2,1H3
• InChIKey: RLOHLPHAOHGRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methylcyclohexane
• IUPAC Traditional name: 1-bromo-4-methylcyclohexane
• Synonyms: 4-Methylcyclohexyl bromide; 1-Bromo-4-methylcyclohexane, cis + trans; 1-溴-4-甲基环己烷, cis + trans

Database IDs

• CAS Number: 6294-40-2
• EC Number: 228-559-8
• MDL Number: MFCD00014282
• Beilstein Number: 1900954

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1077998
• LogD (pH = 7.4): 3.1077998
• Log P: 3.1077998
• Molar Refractivity: 39.8586 cm^3
• Polarizability: 15.573501 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/50mm
• Density: 1.262
• Refractive Index: 1.4880

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%