1-bromo-4-fluorobenzene

• ChemBase ID: 70632
• Molecular Formular: C6H4BrF
• Molecular Mass: 174.9983632
• Monoisotopic Mass: 173.94804035
• SMILES: c1(ccc(cc1)F)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-fluorobenzene
• IUPAC Traditional name: P-bromofluorobenzene
• Synonyms: 4-Bromofluorobenzene; 1-Bromo-4-fluorobenzene; 1-Bromo-4-fluorobenzene; 1-Bromo-4-fluorobenzene; 4-Fluorobromobenzene 99%; 1-溴-4-氟苯

Database IDs

• CAS Number: 460-00-4
• EC Number: 207-300-2
• MDL Number: MFCD00000342
• Beilstein Number: 774102
• PubChem SID: 24850323; 24867833; 162036347; 24891932
• PubChem CID: 9993

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: 12.943713 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.); -16°C; -17°C
• Boiling Point: 150 °C(lit.); 151-153°C; 152-155°C
• Flash Point: 127 °F; 127.4 °F; 53 °C; 53°C; 60°C(140°F)
• Density: 1.593; 1.593 g/mL at 25 °C(lit.); 1.604
• Refractive Index: 1.527; 1.5270; n20/D 1.527(lit.); n20/D 1.528

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• RTECS: CY9033750
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-36; 10-36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H332-H335; H226-H332-H319-H313
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: BrC6H4F

DETAILS

Sigma Aldrich - B67201

Packaging
25, 100, 500 g in glass bottle

REFERENCES

• The Br undergoes selective displacement with Na alkoxides in NMP, in the presence of CuBr: Tetrahedron, 48, 3633 (1992).
• Lithiation with LDA at -75^o results mainly in deprotonation ortho to F; subsequent reaction with CO₂ gives 5-bromo-2-fluorobenzoic acid: Tetrahedron Lett., 33, 7495 (1992). Improved yields are obtained by the use of Li 2,2,6,6-tetramethylpiperidide (LTMP) as base: Tetrahedron Lett., 37, 6551 (1996).