1-bromo-4-fluoro(2H4)benzene

• ChemBase ID: 136083
• Molecular Formular: C6H4BrF
• Molecular Mass: 174.9983632
• Monoisotopic Mass: 173.94804035
• SMILES: c1cc(ccc1F)Br
• Canonical SMILES: Fc1ccc(cc1)Br
• InChI: InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
• InChIKey: AITNMTXHTIIIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro(^2H₄)benzene
• IUPAC Traditional name: 1-bromo-4-fluoro(^2H₄)benzene
• Synonyms: 4-Bromofluorobenzene-d4; 1-Bromo-4-fluorobenzene-d4; 对溴氟苯-d4; 1-溴-4-氟苯-d4

Database IDs

• CAS Number: 50592-31-9
• MDL Number: MFCD01861659
• PubChem SID: 162230354
• PubChem CID: 11252322

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8847003
• LogD (pH = 7.4): 2.8847003
• Log P: 2.8847003
• Molar Refractivity: 33.8972 cm^3
• Polarizability: 12.964602 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16 °C(lit.)
• Boiling Point: 150 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 1.629 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 178.95 by atom % calculation
• Linear Formula: BrC6D4F

DETAILS

Sigma Aldrich - 617245

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.