2-Bromo-5-fluorobenzotrifluoride
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Basic information
- CAS
40161-55-5- Standard SMILES
Fc1ccc(Br)c(C(F)(F)F)c1- InChIKey
AIDVAZGOACECLJ-UHFFFAOYSA-N- Molecular formula
- C7H3BrF4
- Average molar mass
- 243 g/mol
- Monoisotopic mass
- 241.93542508
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 propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
22 records
Compound notes
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