6-Nitro-2-(trifluoromethyl)-1H-benzimidazole

HCID 67595

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Basic information

CAS: 327-19-5
Standard SMILES: O=[N+]([O-])c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIKey: FEJRBJIEEALTTL-UHFFFAOYSA-N
Molecular formula: C8H4F3N3O2
Average molar mass: 231.13 g/mol
Monoisotopic mass: 231.02556103

Names & identifiers

Preferred name: 6-Nitro-2-(trifluoromethyl)-1H-benzimidazole
IUPAC: 6-nitro-2-(trifluoromethyl)-1H-benzimidazole
English name: 5-Nitro-2-trifluoromethylbenzimidazole
Molecular formula: C8H4F3N3O2
Molecular weight: 231.13

Names & synonyms

6-nitro-2-(trifluoromethyl)-1h-benzimidazoleRefChem:544077327-19-55-nitro-2-(trifluoromethyl)-1H-benzimidazole5-Nitro-2-trifluoromethylbenzimidazole5-nitro-2-(trifluoromethyl)-1h-benzo[d]imidazole5-nitro-2-trifluoromethyl-1h-benzoimidazole6-Nitro-2-(trifluoromethyl)-1H-benzo[d]imidazole5-Nitro-2-(trifluoromethyl)benzimidazole5-nitro-2-(trifluoromethyl)-1H-1,3-benzodiazole6-Nitro-2-trifluoromethyl-1H-benzoimidazoleBenzimidazole, 5-nitro-2-(trifluoromethyl)-

Show more names

TIMTEC-BB SBB0064355-NITRO-2-(TRIFLUOROMETHYL)-BENZIMIDAZOL

1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)-MFCD004586551H-Benzimidazole, 5-nitro-2-(trifluoromethyl)-AKOS001216795MFCD0045358589843-49-2SCHEMBL5423878SCHEMBL7617288

Database identifiers

CAS: 327-19-5
PubChem CID: 67595
DTXSID: DTXSID50186363
EC Number: 141-731-6、673-618-7
Nikkaji: J582.061H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 74.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 291

Experimental & physicochemical properties

LogP2.68

Physicochemical properties

Melting point: 154 · 154-156°C
storage temp.: 2 · 2-8°C
Appearance: Off-white to light yellow Solid
CAS DataBase Reference: 327 · 327-19-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501
RIDADR: 2811 · UN2811
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, 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. 3 (100%)

Safety data

ridadr: UN2811
hs_code: 2933998090
Signal word: Danger
Symbol(GHS): GHS06
hazard_class: IRRITANT
Hazard statements: H301
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501