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2338-12-7

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Basic Information
CAS No.: 2338-12-7
Name: 5-NITROBENZOTRIAZOLE
Article Data: 22
Molecular Structure:
Molecular Structure of 2338-12-7 (5-NITROBENZOTRIAZOLE)
Formula: C6H4 N4 O2
Molecular Weight: 164.123
Synonyms: 1H-Benzotriazole,5-nitro- (8CI,9CI); Benzotriazole, 5-nitro- (6CI,7CI);5-Nitro-1H-benzotriazole; 5-Nitrobenzotriazole; 6-Nitro-1H-benzotriazole;6-Nitrobenzotriazole; NSC 3132; NSC 66476; Verzone N-BTA
Density: 1.638g/cm3
Melting Point: 206-207°
Boiling Point: 392.7°Cat760mmHg
Flash Point: 191.3°C
Risk Codes: 3-8
Safety: Poison by intraperitoneal and intravenous routes. An explosive. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
PSA: 87.39000
LogP: 1.38930
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Chemistry

Empirical Formula of 5-Nitrobenzotriazole (CAS NO.2338-12-7): C6H4N4O2 
Molecular Weight: 164.1216 g/mol
EINECS: 219-047-5 
Index of Refraction: 1.761
Density: 1.638 g/cm3
Flash Point: 191.3 °C
Enthalpy of Vaporization: 64.24 kJ/mol
Boiling Point: 392.7 °C at 760 mmHg
Vapour Pressure: 2.25E-06 mmHg at 25 °C
Melting point: 206-207 °C(lit.)
Structure of 5-Nitrobenzotriazole (CAS NO.2338-12-7):
                     
IUPAC Name: 5-Nitro-2H-benzotriazole
Canonical SMILES: C1=CC2=NNN=C2C=C1[N+](=O)[O-]
InChI: InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
InChIKey: AOCDQWRMYHJTMY-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ipr-mus LDLo:250 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#00275 .
2.    

ivn-mus LD50:178 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#00275 .

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intraperitoneal and intravenous routes. An explosive. When heated to decomposition 5-Nitrobenzotriazole (CAS NO.2338-12-7) emits toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
Risk Statements: 3-8 
R3:Extreme risk of explosion by shock, friction, fire or other sources of ignition. 
R8 :Contact with combustible material may cause fire.
Safety Statements: 16-17-36/37/39 
S16:Keep away from sources of ignition. 
S17:Keep away from combustible material. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.

Standards and Recommendations

DOT Classification:  EXPLOSIVE 1.1D; Label: EXPLOSIVE 1.1D

Specification

 5-Nitrobenzotriazole , its cas register number is 2338-12-7. It also can be called 5-Nitrobenzo-1,2,3-triazole ; 6-Nitro-1H-benzotriazole ; and 1H-Benzotriazole, 5-nitro- .