| Identification | More | [Name]
3-Bromo-4-fluorobenzonitrile | [CAS]
79630-23-2 | [Synonyms]
3-BROMO-4-FLUOROBENZONITRILE
LABOTEST-BB LT01143283
3-Bromo-4-fluorobenzonitrile 98%
3-Bromo-4-fluorobenzonitrile98%
4-fluoro-3-bromobenzonitrile
Benzonitrile, 3-bromo-4-fluoro- | [EINECS(EC#)]
279-200-7 | [Molecular Formula]
C7H3BrFN | [MDL Number]
MFCD00055432 | [Molecular Weight]
200.01 | [MOL File]
79630-23-2.mol |
| Chemical Properties | Back Directory | [Appearance]
WHITE CRYSTALLINE LOW MELTING SOLID | [Melting point ]
54-58 °F(lit.) | [Boiling point ]
134-136°C 33mm | [density ]
1.7286 (rough estimate) | [refractive index ]
1.5320 (estimate) | [Fp ]
>230 °F
| [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [color ]
White to Light yellow | [Water Solubility ]
insoluble | [BRN ]
8198509 | [InChI]
InChI=1S/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H | [InChIKey]
JKCYKISVUIVZCS-UHFFFAOYSA-N | [SMILES]
C(#N)C1=CC=C(F)C(Br)=C1 | [CAS DataBase Reference]
79630-23-2(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn,T,Xi | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S22:Do not breathe dust . | [RIDADR ]
3439 | [WGK Germany ]
3
| [Hazard Note ]
Toxic | [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29269090 |
| Hazard Information | Back Directory | [Chemical Properties]
WHITE CRYSTALLINE LOW MELTING SOLID | [Uses]
3-Bromo-4-fluorobenzonitrile is mainly used as an intermediate in the synthesis of pesticides, medicines, and dyes in organic synthesis. It is obtained by adding cuprous bromide (CuBr) to 4-fluorobenzonitrile. In industrial applications, halogens can be introduced through specific chemical reactions to synthesize more complex organic compounds. | [Synthesis]
General procedure for the synthesis of 3-bromo-4-fluorobenzonitrile from 3-bromo-4-fluorobenzaldehyde: Tetrahydrofuran (100 mL) was added to a 250 mL reaction flask. Under stirring conditions, 3-bromo-4-fluorobenzaldehyde (10 g, 49.2 mmol) and ammonia (40 mL) were added sequentially. After cooling the reaction mixture to 5 °C, elemental iodine (25 g, 98.5 mmol) was added in batches. Subsequently, the reaction system was warmed to room temperature and stirred continuously for 2 to 3 hours to ensure complete reaction. Upon completion of the reaction, the reaction solution was poured into 10% aqueous sodium sulfite solution (200 g) and extracted twice with methyl tert-butyl ether (100 mL). The organic phases were combined, dried with anhydrous sodium sulfate and concentrated under reduced pressure to remove the solvent. To the residue was added n-heptane (20 mL) and the mixture was cooled to 0-10 °C and maintained for 1 h to promote crystallization. The solid product was collected by filtration and dried under reduced pressure to give 3-bromo-4-fluorobenzonitrile (9.6 g, yield: 97.5%). The resulting compound was confirmed to be structurally consistent with the target product by NMR spectral analysis. | [References]
[1] Patent: CN108623496, 2018, A. Location in patent: Page/Page column 0043-0048 |
|
|