Basic information
- CAS
2338-12-7- Standard SMILES
O=[N+]([O-])c1ccc2n[nH]nc2c1- InChIKey
AOCDQWRMYHJTMY-UHFFFAOYSA-N- Molecular formula
- C6H4N4O2
- Average molar mass
- 164.12 g/mol
- Monoisotopic mass
- 164.03342538
Overview
5-nitrobenzotriazol appears as a solid or liquid. May explode under prolonged exposure to heat or fire. Primary hazard is blast of an instantaneous explosion, not flying projectiles or fragments.
Names & identifiers
- Preferred name
- 1H-Benzotriazole, 6-nitro-
- IUPAC
- 5-nitro-2H-benzotriazole
- English name
- 5-Nitrobenzotriazole
- Molecular formula
- C6H4N4O2
- Molecular weight
- 164.12
Names & synonyms
5-Nitrobenzotriazole2338-12-71H-Benzotriazole, 6-nitro-6-Nitrobenzotriazole1H-Benzotriazole, 5-nitro-6-Nitro-1H-benzotriazole5-Nitrobenzotriazol5-Nitrobenzo-1,2,3-triazoleNSC 3132EINECS 219-047-5NSC 66476AI3-17342
Show more names
Verzone N-BTANitrobenzotriazole5-nitro-1H-benzo[d][15-nitro-1h-benzotriazol6-nitro-1h-benzotriazol
DTXSID2062329RefChem:438164DTXCID4036855219-047-55-NITRO-1H-BENZOTRIAZOLE5-nitro-2H-benzotriazole6-nitro-1H-1,2,3-benzotriazole5-Nitro-1H-1,2,3-benzotriazole
Database identifiers
- CAS
2338-12-7- PubChem CID
- 61301
- DTXSID
DTXSID2062329- ChEMBL
CHEMBL1414349- UNII
- MBZ62VSZ9Z
- EC Number
- 219-047-5
- Nikkaji
- J36.091K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
LogP1.95
Physical Description5-nitrobenzotriazol appears as a solid or liquid. May explode under prolonged exposure to heat or fire. Primary hazard is blast of an instantaneous explosion, not flying projectiles or fragments.
Physicochemical properties
- Melting point
- 206 · 206-207°
- Boiling point
- 291.56 °C · 291.56°C (rough estimate)
- Density
- 1.5129 · 1.5129 (rough estimate)
- refractive index
- 1.69 · 1.6900 (estimate)
- pka
- 6.62 · 6.62±0.40(Predicted)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 1 H-Benzotriazole, · 1H-Benzotriazole, 5-nitro- (2338-12-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
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 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: 1H-Benzotriazole, 5-nitro-
DOT LabelExplosive 1.1D
Fire HazardsExcerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]:
Health HazardsExcerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]:
Reactive GroupAzo, Diazo, Azido, Hydrazine, and Azide Compounds
Reactivity AlertsExplosive
Reactivity Profile
The triazoles are a group of highly explosive materials that are sensitive to heat, friction, and impact. Sensitivity varies with the type substitution to the triazole ring. Metal chelated and halogen substitution of the triazol ring make for a particularly heat sensitive material. Azido and nitro derivatives have been employed as high explosives. No matter the derivative these materials should be treated as explosives.
DOT Hazard Classification
5-Nitrobenzotriazol
UN0385
Div 1.1 Explosives (with a mass explosion hazard) (49 eCFR § 173.50)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Benzotriazole, 6-nitro-: ACTIVE
Upstream & downstream products
Downstream products
Suppliers3 total
宁波君龙新材料有限公司0574 88552218 18969899212 · [email protected]
舟山市艾科生物科技有限公司18957583039 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…