CAS 327-52-6 1-Bromo-2,4,5-trifluorobenzene (HCID 67597)

Overview

1-Bromo-2,4,5-trifluorobenzene is an organofluorine compound.

Names & identifiers

Preferred name: 1-Bromo-2,4,5-trifluorobenzene
IUPAC: 1-bromo-2,4,5-trifluorobenzene
English name: 1-Bromo-2,4,5-trifluorobenzene
Molecular formula: C6H2BrF3
Molecular weight: 210.98

Names & synonyms

1-Bromo-2,4,5-trifluorobenzene327-52-65848WZ4MBLDTXSID30186366RefChem:1055022DTXCID40108857206-318-82,4,5-trifluorobromobenzeneBenzene, 1-bromo-2,4,5-trifluoro-MFCD000003065-bromo-1,2,4-trifluorobenzene2-Bromo-1,4,5-trifluorobenzene

Show more names

2,4,5 bromobenzene1-Bromo-2,4,5-trifL1-Bromo-2,4,5-triflu2,4,5-TRIFLUOROBENZOBROMIDE2,4,5-Trifluorophenyl bromide1,2,4-Trifluoro-5-bromobenzene

1-Bromo-2,4,5-trifluoro-benzeneEINECS 206-318-8UNII-5848WZ4MBLSCHEMBL270218SCHEMBL3454902,4,5-Trifluoro bromo benzeneSCHEMBL293652131-bromo-2,4,5-triluorobenzene

Database identifiers

CAS: 327-52-6
PubChem CID: 67597
DTXSID: DTXSID30186366
ChEBI: CHEBI:189196
UNII: 5848WZ4MBL
EC Number: 206-318-8
Nikkaji: J193.747B

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 120

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 19 °C · −19 °C(lit.)
Boiling point: 144 °C · 144 °C(lit.)
Density: 1.802 g/mL · 1.802 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.485(lit.)
Flash point: 132 °F · 132 °F
storage temp.: 2 · 2-8°C
solubility: water: insoluble
form: clear liquid
color: Colorless to Light yellow to Light orange
Specific Gravity: 1.81 · 1.81
Water Solubility: insoluble
BRN: 1636588 · 1636588
InChI: InChI=1S/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
InChIKey: DVTULTINXNWGJY-UHFFFAOYSA-N
SMILES: C1(Br)=CC(F)=C(F)C=C1F
CAS DataBase Reference: 327 · 327-52-6(CAS DataBase Reference)
FDA UNII: 5848 WZ4MBL · 5848WZ4MBL
NIST Chemistry Reference: 1 · Benzene, 1-bromo-2,4,5-trifluoro-(327-52-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,F
Risk Statements: 36 · 36/37/38-10
Safety Statements: 26 · 26-36/37/39-37/39-16
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
Hazard Note: Flammable
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29039990 · 29039990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29039990
risk_code: 36/37/38-10
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi,F
hazard_note: Flammable
safety_code: 26-36/37/39-37/39-16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P233-P240-P241-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses1-Bromo-2,4,5-trifluorobenzene is the intermediate of liquid crystals. The derivatives of this compound can be used as intermediates for the synthesis of qunolone antibacterial. It is employed in the synthesis of 3-ethenyl, 3-ethynyl, 3-aryl, and 3-cyclopropyl-2, 4, 5-trifluorobenzoic acids from 1-bromo-2, 4, 5-trifluorobenzene and 2, 4, 5-trifluoro-3-hydroxybenzoic acid.

UsesIntermediates of Liquid Crystals

General Description1-Bromo-2,4,5-trifluorobenzene undergoes Br-Mg-exchange reaction with i-PrMgBr in THF to yield organomagnesium compound.