1-bromo-3-(1,1-difluoroethyl)benzene

• ChemBase ID: 144465
• Molecular Formular: C8H7BrF2
• Molecular Mass: 221.0419864
• Monoisotopic Mass: 219.96991866
• SMILES: CC(c1cccc(c1)Br)(F)F
• Canonical SMILES: Brc1cccc(c1)C(F)(F)C
• InChI: InChI=1S/C8H7BrF2/c1-8(10,11)6-3-2-4-7(9)5-6/h2-5H,1H3
• InChIKey: NCJAJYPBNUFMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(1,1-difluoroethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(1,1-difluoroethyl)benzene
• Synonyms: 1-Bromo-3-(1,1-difluoroethyl)benzene

Database IDs

• CAS Number: 445303-70-8
• MDL Number: MFCD11007736
• PubChem SID: 162238680
• PubChem CID: 22240121

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3791492
• LogD (pH = 7.4): 3.3791492
• Log P: 3.3791492
• Molar Refractivity: 43.7866 cm^3
• Polarizability: 16.453325 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 1.500 g/L at 25 °C
• Refractive Index: n20/D 1.504

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H7BrF2

DETAILS

Sigma Aldrich - 737178

Packaging
1 g in glass bottle