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

• ChemBase ID: 50865
• Molecular Formular: C8H7BrF2
• Molecular Mass: 221.0419864
• Monoisotopic Mass: 219.96991866
• SMILES: c1(ccc(cc1)C(C)(F)F)Br
• Canonical SMILES: CC(c1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C8H7BrF2/c1-8(10,11)6-2-4-7(9)5-3-6/h2-5H,1H3
• InChIKey: QXIBKCFAFRHORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000994-95-5
• MDL Number: MFCD11110333
• PubChem SID: 162055628
• PubChem CID: 45158847

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: 16.453297 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 179.6 °F; 82 °C
• Density: 1.495 g/mL at 25 °C
• Refractive Index: n20/D 1.503

Safety Information

• Storage Warning: IRRITANT, TOXIC
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 23-26-36
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 729949

Packaging
1 g in glass bottle