1-bromo-3-fluorobenzene

• ChemBase ID: 94200
• Molecular Formular: C6H4BrF
• Molecular Mass: 174.9983632
• Monoisotopic Mass: 173.94804035
• SMILES: Fc1cc(ccc1)Br
• Canonical SMILES: Fc1cccc(c1)Br
• InChI: InChI=1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: QDFKKJYEIFBEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluorobenzene
• IUPAC Traditional name: M-bromofluorobenzene
• Synonyms: 3-Bromofluorobenzene; 1-Bromo-3-fluorobenzene; 1-Bromo-3-fluorobenzene; 3-Fluorobromobenzene 99%; m-BROMOFLUOROBENZENE; 1-Bromo-3-fluorobenzene; 1-溴-3-氟苯

Database IDs

• CAS Number: 1073-06-9
• EC Number: 214-023-0
• MDL Number: MFCD00000326
• Beilstein Number: 1853969
• PubChem SID: 24891931; 162080855
• PubChem CID: 14082

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: 12.943897 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8°C
• Boiling Point: 148-150°C; 148-150°C; 149-151 °C(lit.)
• Flash Point: 114.8 °F; 46 °C; 46°C; 46°C(115°F)
• Density: 1.567; 1.567 g/mL at 25 °C(lit.); 1.594
• Refractive Index: 1.526; 1.5275; n20/D 1.526(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive
• RTECS: DA1225000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22-36/38; R:36
• Safety Statements: 26-36; 26-36/37; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338; 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: ≥99%; 98%; 99%
• Linear Formula: BrC6H4F

DETAILS

MP Biomedicals - 05213807

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B67007

Packaging
5, 25, 100 g in ampule

REFERENCES

• Lithiation with Li 2,2,6,6-tetramethylpiperidide (LTMP) at -75^o occurs at the 2-position. The yield of 2-bromo-6-fluorobenzoic acid obtained after carboxylation can be increased to 93% by the use of a base consisting of a 9:1 mixture of LTMP and LDA: Tetrahedron Lett., 37, 6551 (1996).