1-bromo-2-(bromodifluoromethyl)cyclohexane

• ChemBase ID: 6602
• Molecular Formular: C7H10Br2F2
• Molecular Mass: 291.9591064
• Monoisotopic Mass: 289.91173076
• SMILES: C1CCC(C(C1)Br)C(F)(F)Br
• Canonical SMILES: BrC1CCCCC1C(Br)(F)F
• InChI: InChI=1S/C7H10Br2F2/c8-6-4-2-1-3-5(6)7(9,10)11/h5-6H,1-4H2
• InChIKey: MWCUYVZBWZWWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromodifluoromethyl)cyclohexane
• IUPAC Traditional name: 1-bromo-2-(bromodifluoromethyl)cyclohexane
• Synonyms: 1-Bromo-2-(bromodifluoromethyl)-cyclohexane; 1-Bromo-2-(bromodifluoromethyl)cyclohexane 97%

Database IDs

• CAS Number: 14737-09-8
• MDL Number: MFCD00077459
• PubChem SID: 160969909
• PubChem CID: 2736215

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5525274
• LogD (pH = 7.4): 3.5525274
• Log P: 3.5525274
• Molar Refractivity: 48.2058 cm^3
• Polarizability: 18.54477 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-110°C/40mm; 108-110°C/40mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%