Basic information
- CAS
344-38-7- Standard SMILES
O=[N+]([O-])c1ccc(Br)cc1C(F)(F)F- InChIKey
ZHLYHEDQTJZYFI-UHFFFAOYSA-N- Molecular formula
- C7H3BrF3NO2
- Average molar mass
- 270 g/mol
- Monoisotopic mass
- 268.92993
Names & identifiers
- Preferred name
- 5-Bromo-2-nitrobenzotrifluoride
- IUPAC
- 4-bromo-1-nitro-2-(trifluoromethyl)benzene
- English name
- 5-Bromo-2-nitrobenzotrifluoride
- Molecular formula
- C7H3BrF3NO2
- Molecular weight
- 270
Names & synonyms
5-Bromo-2-nitrobenzotrifluoride344-38-7DTXSID90187970RefChem:102149DTXCID50110461670-400-3ZHLYHEDQTJZYFI-UHFFFAOYSA-N4-Bromo-1-nitro-2-(trifluoromethyl)benzene5-Bromo-2-mitrobenzotrifluorideMFCD00014706Benzene, 4-bromo-1-nitro-2-(trifluoromethyl)-2-nitro-5-bromobenzotrifluoride
Show more names
5-Bromo-2-nitroTIMTEC-BB SBB009973LABOTEST-BB LT011433932-NITRO-5-BROMOBENZOTRIFLUORID2-nitro-5-broMotrifluorotoluol5-nitro-2-nitrobenzotrifluoride5-BroMo-2-nitro-trifluoroMethyl
SCHEMBL1812033SCHEMBL27913883SBB009973AKOS0158889755-Bromo-2-nitrobenzotrifluoride, 97%CS-W012388DS-10569ST060226
Database identifiers
- CAS
344-38-7- PubChem CID
- 136171
- DTXSID
DTXSID90187970- EC Number
- 670-400-3
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Melting point
- 33 · 33-35 °C (lit.)
- Boiling point
- 95 · 95-100 °C/5 mmHg (lit.)
- Density
- 1 · 1,799 g/cm3
- refractive index
- 1.522 · 1.522-1.524
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Liquid
- color
- Clear yellow
- BRN
- 2650701 · 2650701
- CAS DataBase Reference
- 344 · 344-38-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H302-H312-H332
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 29049090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-37/39-24/25
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332-H315-H319-H302-H312-H332
- Precautionary statements
- P280h-P305+P351+P338-P337+P313-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Chemistry & industry
Applications
Uses5-Bromo-2-nitrobenzotrifluoride serves as a precursor for synthesizing triphenylamine monomers and diamine intermediates. It undergoes palladium-catalyzed coupling with p-anisidine or bis(4-methoxyphenyl)amine to produce A2B and AB2 type methoxy-protected triphenylamine monomers. Alternatively, Ullmann coupling with activated copper in DMF yields a dinitro biphenyl compound, which is subsequently reduced to the diamine monomer 3,3′-bis(trifluoromethyl)-4,4′-diamino-1,1′-biphenyl[3][4]. The compound is completely reduced to the corresponding aniline in 99% yield using an Fe–phenanthroline/C catalyst and hydrazine hydrate. It has also been examined as a reagent doped into skimmed molecular beams for structural and dynamic studies[1][2].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
7 records
Compound notes
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