2-Bromo-1-chloro-4-(trifluoromethyl)benzene

HCID 67988

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Basic information

CAS: 454-78-4
Standard SMILES: FC(F)(F)c1ccc(Cl)c(Br)c1
InChIKey: APSISOSWYXCEQX-UHFFFAOYSA-N
Molecular formula: C7H3BrClF3
Average molar mass: 259.45 g/mol
Monoisotopic mass: 257.90587454

Names & identifiers

Preferred name: 2-Bromo-1-chloro-4-(trifluoromethyl)benzene
IUPAC: 2-bromo-1-chloro-4-(trifluoromethyl)benzene
English name: 3-Bromo-4-chlorobenzotrifluoride
Molecular formula: C7H3BrClF3
Molecular weight: 259.45

Names & synonyms

2-Bromo-1-chloro-4-(trifluoromethyl)benzeneEINECS 207-226-0DTXSID80196495APSISOSWYXCEQX-UHFFFAOYSA-NSC 59728RefChem:466057DTXCID90118986207-226-0InChI=1/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H454-78-43-Bromo-4-chlorobenzotrifluorideBenzene, 2-bromo-1-chloro-4-(trifluoromethyl)-

Show more names

3-Bromo-4-Chlorobenzotrifuoride3-Bromo-4-chluobenzotrifluoride3-beomo-4-chlorobenzotrifluoride4-Chloro-3-bromobenzotrifluoride3-Bormo-4-chlorobenzotrifluoride3-Bromo-4-chlorobenzotrifluoride97%3-Bromo-4-chlorobenzotrifluoride 97%3-Bromo-4-chlorobenzotrifluoride >

3-Bromo-4-chloro-alpha,alpha,alpha-trifluorotolueneMFCD000180933-Bromo-4-chlorobenzotrifluoride, 97%1-bromo-2-chloro-5-trifluoromethylbenzeneNSC-59728EN300-266447NSC59728ZP4MJL6EKM

Database identifiers

CAS: 454-78-4
PubChem CID: 67988
DTXSID: DTXSID80196495
UNII: ZP4MJL6EKM
EC Number: 207-226-0
Nikkaji: J196.155A

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 23 · −23-−22 °C(lit.)
Boiling point: 188 · 188-190 °C(lit.)
Density: 1.726 g/mL · 1.726 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.499(lit.)
Flash point: 202 °F · 202 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.726 · 1.726
color: Clear very slightly yellow
BRN: 1638470 · 1638470
InChI: InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
InChIKey: APSISOSWYXCEQX-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C1=CC=C(Cl)C(Br)=C1
CAS DataBase Reference: 454 · 454-78-4(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-Bromo-4-chlorobenzotrifluoride(454-78-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38-34
Safety Statements: 26 · 26-37/39-36/39-45-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 29039990 · 29039990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29039990
risk_code: 36/37/38-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-37/39-36/39-45-36/37/39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Hazard statements: H315-H319-H335
Precautionary statements: P280a-P304+P340-P405-P501a-P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses3-Bromo-4-chlorobenzotrifluoride serves as a starting material for synthesizing 2,2,6-tris(trifluoromethyl)-2H-chromene via palladium-catalyzed coupling with trimethylsilylacetylene followed by further reactions[1].