2-Bromo-5-fluorobenzotrifluoride (HCID 520983)

Names & identifiers

Preferred name: 2-Bromo-5-fluorobenzotrifluoride
IUPAC: 1-bromo-4-fluoro-2-(trifluoromethyl)benzene
English name: 2-Bromo-5-fluorobenzotrifluoride
Molecular formula: C7H3BrF4
Molecular weight: 243

Names & synonyms

2-Bromo-5-fluorobenzotrifluoride40161-55-5DTXSID20334516RefChem:85770DTXCID30285606670-304-1AIDVAZGOACECLJ-UHFFFAOYSA-N1-Bromo-4-fluoro-2-(trifluoromethyl)benzeneMFCD000409371-bromo-2-(trifluoromethyl)-4-fluorobenzene4-fluoro-2-(trifluoromethyl)bromobenzeneBENZENE, 1-BROMO-4-FLUORO-2-(TRIFLUOROMETHYL)-

Show more names

5-(N-hydroxyethy0)-amino5-fluoro-2-bromobenzoTrifluoride2-bromo-5-fluorotrifluorotoluene2-Bromo-Α,Α,Α,5-Tetrafluorotoluene2-Bromo-5-fluorobenzotrifluoride 97%2-Bromo-5-fluorobenzotrifluoride >2-Bromo-5-fluorobenzotrifluoride, 97+%2-Bromo-5-fluoro-α,α,α-trifluorotoluene

2-Bromo-alpha,alpha,alpha,5-tetrafluorotolueneSCHEMBL624437SCHEMBL295721642-bromo-5-fluoro benzotrifluoride2-bromo-5-fluoro-benzotrifluoride2-bromo-5-fluorobenzo trifluorideSBB099651AKOS005254951

Database identifiers

CAS: 40161-55-5
PubChem CID: 520983
DTXSID: DTXSID20334516
EC Number: 670-304-1
Nikkaji: J3.542.511J

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 156

Physicochemical properties

Boiling point: 136 · 136-143 °C(lit.)
Density: 1.695 g/mL · 1.695 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.465(lit.)
Flash point: 147 °F · 147 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light orange to Yellow
BRN: 2643544 · 2643544
InChI: InChI=1S/C7H3BrF4/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H
InChIKey: AIDVAZGOACECLJ-UHFFFAOYSA-N
SMILES: C1(Br)=CC=C(F)C=C1C(F)(F)F
CAS DataBase Reference: 40161 · 40161-55-5(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Bromo-5-fluorobenzotrifluoride(40161-55-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H227-H315-H319
Precautionary statements: 210 e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501 · P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36/37/39-37-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
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, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 113 reports by companies from 7 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: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37-36
hazard_class: IRRITANT
Hazard statements: H335-H227-H315-H319
Precautionary statements: P210e-P261-P280a-P305+P351+P338-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501

Chemistry & industry

Applications · 1 item

Uses2-Bromo-5-fluorobenzotrifluoride is an organofluorobenzene compound mainly used as an organic reagent and pharmaceutical intermediate, and can be used as a starting material for the preparation of HSD-016. HSD-016 inhibits 11β-hydroxysteroid dehydrogenase (11β-HSD1) to convert cortisone into cortisol for the development of drugs for the treatment of type 2 diabetes.