6-Bromo-2-trifluoromethyl-1H-benzoimidazole
Basic information
- CAS
3671-60-1- Standard SMILES
FC(F)(F)c1nc2ccc(Br)cc2[nH]1- InChIKey
FKSDCMMCSWXZLS-UHFFFAOYSA-N- Molecular formula
- C8H4BrF3N2
- Average molar mass
- 265.03 g/mol
- Monoisotopic mass
- 263.951
Names & identifiers
- Preferred name
- 6-Bromo-2-trifluoromethyl-1H-benzoimidazole
- IUPAC
- 6-bromo-2-(trifluoromethyl)-1H-benzimidazole
- English name
- 1H-Benzimidazole, 6-bromo-2-(trifluoromethyl)-
- Molecular formula
- C8H4BrF3N2
- Molecular weight
- 265.03
Names & synonyms
6-Bromo-2-trifluoromethyl-1H-benzoimidazole6-bromo-2-(trifluoromethyl)-1H-benzimidazoleRefChem:540803692-244-53671-60-15-Bromo-2-(trifluoromethyl)-1H-benzimidazole5-bromo-2-(trifluoromethyl)-1H-benzo[d]imidazole5-Bromo-2-(trifluoromethyl)benzimidazole1H-BENZIMIDAZOLE, 6-BROMO-2-(TRIFLUOROMETHYL)-MFCD00463839BENZIMIDAZOLE, 5-BROMO-2-(TRIFLUOROMETHYL)-MFCD00460102
Show more names
5-bromo-2-(trifluoromethyl)-3H-1,3-benzodiazole6-bromo-2-(trifluoromethyl)-1H-1,3-benzodiazoleCHEMBL228199SCHEMBL1284461SCHEMBL16042060SCHEMBL30016904DTXSID801901705-Brom-2-trifluormethyl-benzimidazol
Database identifiers
- CAS
3671-60-1- PubChem CID
- 19343
- DTXSID
DTXSID80190170- ChEMBL
CHEMBL228199- EC Number
- 692-244-5
- Nikkaji
- J582.059F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Experimental & physicochemical properties
LogP3.57
Physicochemical properties
- Melting point
- 179 · 179-180 °C(Solv: chloroform (67-66-3))
- Boiling point
- 323.4 · 323.4±42.0 °C(Predicted)
- Density
- 1.83 · 1.830±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 8.49 · 8.49±0.10(Predicted)
- form
- solid
- InChI
- 1S/C8H4BrF3N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
- InChIKey
- FKSDCMMCSWXZLS-UHFFFAOYSA-N
- SMILES
- BrC1=CC2=C(C=C1)NC(C(F)(F)F)=N2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- 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
H302+H312+H332 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933399990
- Toxicity
- rat,LD50,oral,49mg/kg (49mg/kg),Pesticide Science. Vol. 15, Pg. 31, 1984.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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