1-bromo-4-(4-fluorophenyl)benzene

• ChemBase ID: 94205
• Molecular Formular: C12H8BrF
• Molecular Mass: 251.0943232
• Monoisotopic Mass: 249.97934048
• SMILES: Brc1ccc(cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H8BrF/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
• InChIKey: XFGPSHWWPIFPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(4-fluorophenyl)benzene; 1-(4-bromophenyl)-4-fluorobenzene
• IUPAC Traditional name: 1-bromo-4-(4-fluorophenyl)benzene; 1-(4-bromophenyl)-4-fluorobenzene
• Synonyms: 4-Bromo-4'-fluorobiphenyl 99%; 4-Bromo-4′-fluorobiphenyl; 4-溴-4′-氟联苯

Database IDs

• CAS Number: 398-21-0
• EC Number: 206-909-0
• MDL Number: MFCD00017954
• PubChem SID: 162080860; 24879116
• PubChem CID: 96882

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5319257
• LogD (pH = 7.4): 4.5319257
• Log P: 4.5319257
• Molar Refractivity: 59.0334 cm^3
• Polarizability: 23.602018 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92.5-97.5 °C(lit.); 95-96°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3152
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2
• Risk Statements: 41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3152 9/PG 2

Product Information

• Purity: 97%
• Linear Formula: BrC6H4C6H4F

DETAILS

Sigma Aldrich - 550450

Packaging
500 mg in glass bottle