1-bromo-4-(1,1-difluoropropyl)benzene

• ChemBase ID: 66128
• Molecular Formular: C9H9BrF2
• Molecular Mass: 235.0685664
• Monoisotopic Mass: 233.98556873
• SMILES: c1(ccc(cc1)C(CC)(F)F)Br
• Canonical SMILES: CCC(c1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C9H9BrF2/c1-2-9(11,12)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: IDSHEPBAHLSPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(1,1-difluoropropyl)benzene
• IUPAC Traditional name: 1-bromo-4-(1,1-difluoropropyl)benzene
• Synonyms: 1-Bromo-4-(1,1-difluoropropyl)benzene

Database IDs

• MDL Number: MFCD16140148
• PubChem SID: 162031867
• PubChem CID: 54772247

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.016022
• LogD (pH = 7.4): 4.016022
• Log P: 4.016022
• Molar Refractivity: 48.2554 cm^3
• Polarizability: 18.239775 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%