4-bromo-2-fluoro-1-phenylbenzene

• ChemBase ID: 70554
• Molecular Formular: C12H8BrF
• Molecular Mass: 251.0943232
• Monoisotopic Mass: 249.97934048
• SMILES: c1(c(cc(cc1)Br)F)c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C12H8BrF/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: HTRNHWBOBYFTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-phenylbenzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-phenylbenzene
• Synonyms: 2-Fluoro-4-bromobiphenyl; 4-Bromo-2-fluorobiphenyl; 4'-Bromo-2'-fluorobiphenyl; 4-Bromo-2-fluorobiphenyl; 4-Bromo-2-fluoro-1,1'-biphenyl; 4-Bromo-2-fluorobiphenyl; 4-Bromo-2-fluorobiphenyl 97%; 4-溴-2-氟联苯基; 4-溴-2-氟联苯

Database IDs

• CAS Number: 41604-19-7
• EC Number: 255-453-9
• MDL Number: MFCD00051716
• Beilstein Number: 2208913
• PubChem SID: 162036269; 24862773
• PubChem CID: 521063

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: 23.60853 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 29-31°C; 38-41°C; 38-41°C; 39-41 °C(lit.)
• Boiling Point: 175°C/2mm; 175°C/2mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.40
• Refractive Index: 1.40

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3152; UN3152
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 2; II
• Risk Statements: 22-36/38-50/53; 52/53
• Safety Statements: 26-60-61; 61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H410; H402-H412
• GHS Precautionary statements: P273-P305 + P351 + P338-P501; P273-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3152 9/PG 2

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: C6H5C6H3(Br)F

DETAILS

Sigma Aldrich - 367583

Packaging
10 g in glass bottle

Toronto Research Chemicals - B684405

An intermediate in the preparation of non-steroidal anti-inflammatory drugs as well as other bio-active compounds.

REFERENCES

• Yamauchi, Y. et al.: Synlett, 3, 438 (2008)
• Wang, Z. et al.: Zhong. Xian. Ying. Yao., 23, 463 (2008)