ChemicalBook--->CAS DataBase List--->461-96-1

461-96-1

461-96-1 Structure

461-96-1 Structure
IdentificationMore
[Name]

1-Bromo-3,5-difluorobenzene
[CAS]

461-96-1
[Synonyms]

1-BROMO-3,5-DIFLUOROBENZENE
3,5-DIFLUOROBROMOBENZENE
1-Bromo-3,5-difluorobenzene,98% [3,5-Difluorobromobenzene]
3,5-difluoro-1-bromobenzene
1-Bromo-3,5-difluorobenzene 98%
1-Bromo-3,5-difluorobenzene98%
1-Brom-3,5-difluorbenzol
3,5-DIFLUOROBROMOBENZENE A.K.A.1-BROMO-3,5-DIFLUOR
3,5-DIFLUORO BROMO BENZENE 461-96-1
[EINECS(EC#)]

416-710-2
[Molecular Formula]

C6H3BrF2
[MDL Number]

MFCD00010305
[Molecular Weight]

192.99
[MOL File]

461-96-1.mol
Chemical PropertiesBack Directory
[Appearance]

CLEAR COLOURLESS TO LIGHT YELLOW LIQUID
[Melting point ]

-27 °C
[Boiling point ]

140 °C (lit.)
[density ]

1.676 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.499(lit.)
[Fp ]

112 °F
[storage temp. ]

Flammables area
[solubility ]

0.238g/l
[form ]

Liquid
[color ]

Clear colorless to light yellow
[Specific Gravity]

1.686
[PH]

6.6 (0.238g/l, H2O, 20℃)
[Water Solubility ]

0.238 g/L (20 ºC)
[Usage]

Intermediates of Liquid Crystals
[BRN ]

1931520
[InChI]

1S/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3H
[InChIKey]

JHLKSIOJYMGSMB-UHFFFAOYSA-N
[SMILES]

Fc1cc(F)cc(Br)c1
[CAS DataBase Reference]

461-96-1(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Flame (GHS02)Exclamation Mark (GHS07)Health Hazard (GHS08)Environment (GHS09)
GHS02,GHS07,GHS08,GHS09
[Signal word ]

Warning
[Hazard statements ]

H226-H302-H315-H317-H373-H410
[Precautionary statements ]

P210-P273-P280-P301+P312-P303+P361+P353-P314
[Hazard Codes ]

Xn,N,F,Xi
[Risk Statements ]

R10:Flammable.
R22:Harmful if swallowed.
R38:Irritating to the skin.
R43:May cause sensitization by skin contact.
R48/22:Harmful: danger of serious damage to health by prolonged exposure if swallowed .
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S24:Avoid contact with skin .
S36/37:Wear suitable protective clothing and gloves .
S60:This material and/or its container must be disposed of as hazardous waste .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S16:Keep away from sources of ignition-No smoking .
[RIDADR ]

UN 1993 3/PG 3
[WGK Germany ]

2
[Hazard Note ]

Flammable
[REACH Registrations]

Active
[HazardClass ]

3
[PackingGroup ]

III
[HS Code ]

29039900
[Storage Class]

3 - Flammable liquids
[Hazard Classifications]

Acute Tox. 4 Oral
Aquatic Acute 1
Aquatic Chronic 1
Flam. Liq. 3
Skin Irrit. 2
Skin Sens. 1
STOT RE 2
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Hydrochloric acid-->Bromine-->Hypophosphorous acid-->2-Bromo-4,6-difluoroaniline hydrobromide-->Sodium nitrite
[Preparation Products]

2,6-Difluoro-4-hydroxybenzonitrile-->3,5-Difluoro-benzamidine hydrochloride-->3,5-Difluorobenzoic acid-->1-Ethynyl-3 5-difluorobenzene 97-->4-Bromo-2,6-difluorobenzyl alcohol-->4-Bromo-2,6-difluoroiodobenzene-->6-Bromo-4-fluoro-1H-indazole-->(3 5-Difluorophenylethynyl)trimethylsil&-->9,9'-(5-bromo-1,3-phenylene)bis(9H-carbazole)
Hazard InformationBack Directory
[Chemical Properties]

CLEAR COLOURLESS TO LIGHT YELLOW LIQUID
[Uses]

Intermediates of Liquid Crystals
[Synthesis Reference(s)]

Journal of Medicinal Chemistry, 30, p. 486, 1987 DOI: 10.1021/jm00386a008
[Synthesis]

Hypophosphorous acid

6303-21-5

2-BROMO-4,6-DIFLUOROANILINE HYDROBROMIDE

101471-20-9

1-Bromo-3,5-difluorobenzene

461-96-1

General procedure: A diazonium salt solution was prepared by dissolving 1 mole of 2-bromo-4,6-difluoroaniline hydrobromide in aqueous HCl with 1.1-1.10 moles of NaNO2 at 0°C to 5°C. The solution was then slowly warmed to 15°C, during which time the release of nitrogen was observed. To this solution, 1.5 moles of hypophosphorous acid was added at a temperature below 5°C, followed by a slow warming to 15°C, during which the release of nitrogen was observed. The reaction mixture is stirred for 1 hour, decanted and extracted with a suitable organic solvent to give 1-bromo-3,5-difluorobenzene in 75% molar yield. The target product with purity higher than 99% was obtained by distillation. This method is also applicable to the synthesis of other 1-bromo-3,5-dihalobenzenes.

[References]

[1] Patent: US5157169, 1992, A
Spectrum DetailBack Directory
[Spectrum Detail]

1-Bromo-3,5-difluorobenzene(461-96-1)MS
1-Bromo-3,5-difluorobenzene(461-96-1)1HNMR
1-Bromo-3,5-difluorobenzene(461-96-1)13CNMR
1-Bromo-3,5-difluorobenzene(461-96-1)IR1
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

1-Bromo-3,5-difluorobenzene, 99%(461-96-1)
[Alfa Aesar]

1-Bromo-3,5-difluorobenzene, 98%(461-96-1)
[Sigma Aldrich]

461-96-1(sigmaaldrich)
[TCI AMERICA]

1-Bromo-3,5-difluorobenzene,>98.0%(GC)(461-96-1)
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