2-Bromo-5-nitrobenzotrifluoride
Basic information
- CAS
367-67-9- Standard SMILES
O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1- InChIKey
SXEQQBBOAMHOID-UHFFFAOYSA-N- Molecular formula
- C7H3BrF3NO2
- Average molar mass
- 270 g/mol
- Monoisotopic mass
- 268.9299251
Names & identifiers
- Preferred name
- 2-Bromo-5-nitrobenzotrifluoride
- IUPAC
- 1-bromo-4-nitro-2-(trifluoromethyl)benzene
- English name
- 2-Bromo-5-nitrobenzotrifluoride
- Molecular formula
- C7H3BrF3NO2
- Molecular weight
- 270
Names & synonyms
2-Bromo-5-nitrobenzotrifluoride367-67-9DTXSID80190150RefChem:85784DTXCID90112641609-288-8SXEQQBBOAMHOID-UHFFFAOYSA-N1-bromo-4-nitro-2-(trifluoromethyl)benzeneMFCD00014707Benzene, 1-bromo-4-nitro-2-(trifluoromethyl)-Bicalutamide Impurity 172-trifluoromethyl-4-nitrobromobenzene
Show more names
2-Bromo-5-nitrobenzoAlvocidib Impurity 32LABOTEST-BB LT01143236Bicalutamide Impurity 5Bicalutamide Impurity 3Bicalutamide Impurity 10Bicalutamide Impurity 202-Bromo-5-nitrobenzotrifluorid2-broMo-5-nitrotrifluorotoluol2-Bromo-5-nitrobenzotrifluride
CS-W010102AC-15582DS-10585SY0170491-Bromo-4-nitro-2-trifluoromethyl-benzeneB36865-nitro-2-bromobenzotrifluoride4-BROMO-3-(TRIFLUOROMETHYL)NITROBENZENE
Database identifiers
- CAS
367-67-9- PubChem CID
- 136198
- DTXSID
DTXSID80190150- EC Number
- 609-288-8
- Nikkaji
- J1.375.097A
Properties
Computed structural properties
- XLogP
- 3.3
- 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
- 41 · 41-44 °C (lit.)
- Boiling point
- 87 · 87-88 °C/3 mmHg (lit.)
- Density
- 1.775 · 1.7750 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Light yellow to Green
- BRN
- 2460260 · 2460260
- Exposure limits
- 2.5 mg/m3NIOSH: · ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3
- InChI
- InChI=1S/C7H3BrF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
- InChIKey
- SXEQQBBOAMHOID-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C([N+]([O-])=O)C=C1C(F)(F)F
- CAS DataBase Reference
- 367 · 367-67-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
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+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- 2306
- hs_code
- 29049090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 37/39-26-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319-H302-H312-H332-H335
- 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
Uses2-Bromo-5-nitrobenzotrifluoride may be used in the preparation of:new unsymmetrical diamine monomer containing both the benzimidazole ring and trifluoromethyl group, 6,4′-diamino-2′-trifluoromethyl-2-phenylbenzimidazole2,5-bis[(4-nitro-2-trifluoromethylphenoxy)-phenyl]diphenylphosphine oxide (BNTFDPO)
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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