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HCID 61301Erstellt: 1. November 2026

1H-Benzotriazole, 6-nitro-

NSC 3132 · NSC 66476 · Verzone N-BTA · Nitrobenzotriazole · 5-Nitrobenzotriazol · 6-Nitrobenzotriazole · 5-Nitrobenzotriazole · 5-nitro-1H-benzo[d][1

https://huagongshe.com/de/chemical/61301

Molekülstruktur von 1H-Benzotriazole, 6-nitro-

Identifikatoren & physikalische Daten

CAS No.	2338-12-7
Summenformel	C6H4N4O2
Durchschnittliche Molmasse	164,12 g/mol
Monoisotopische Masse	164,03342538 g/mol
SMILES	O=[N+]([O-])c1ccc2n[nH]nc2c1
InChIKey	AOCDQWRMYHJTMY-UHFFFAOYSA-N
PubChem CID	61301
ChEMBL	CHEMBL1414349
EC No.	219-047-5
DTXSID	DTXSID2062329

Chemische & physikalische Eigenschaften

XLogP	0,9
Polarare Oberfläche (TPSA)	87,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	0
Schwere Atome	12
Formalladung	0
Komplexität	192
LogP (Verteilungskoeffizient)	1.95
Physical Description	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.
Schmelzpunkt	206-207°
Siedepunkt	291.56°C (rough estimate)
Dichte	1.5129 (rough estimate)
Brechungsindex	1.6900 (estimate)
pKa (Säurekonstante)	6.62±0.40(Predicted)
EPA chemische Informationen	1H-Benzotriazole, 5-nitro- (2338-12-7)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (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.
Regulatorische Informationen	Chemical: 1H-Benzotriazole, 5-nitro-
DOT-Kennzeichnung	Explosive 1.1D
Brandgefahren	Excerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]:
Gesundheitsgefahren	Excerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]:
Reaktive Gruppe	Azo, Diazo, Azido, Hydrazine, and Azide Compounds
Reactivity Alerts	Explosive
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-NitrobenzotriazolUN0385Div 1.1 Explosives (with a mass explosion hazard) (49 eCFR § 173.50)
Air and Water Reactions	Dust may form an explosive mixture in air.
Hazard Classes and Categories	Acute Tox. 4 (97.5%)
DHS Chemicals of Interest (COI)	5-NitrobenzotriazolA Commercial Grade5000400Explosive chemical that can be released at a facility.
Brandbekämpfung	Excerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]:

CAS No.

2338-12-7

Summenformel

C6H4N4O2

Durchschnittliche Molmasse

164,12 g/mol

Monoisotopische Masse

164,03342538 g/mol

SMILES

O=[N+]([O-])c1ccc2n[nH]nc2c1

InChIKey

AOCDQWRMYHJTMY-UHFFFAOYSA-N

PubChem CID

61301

ChEMBL

CHEMBL1414349

EC No.

219-047-5

DTXSID

DTXSID2062329

Chemische & physikalische Eigenschaften

XLogP

0,9

Polarare Oberfläche (TPSA)

87,4

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

192

LogP (Verteilungskoeffizient)

1.95

Physical Description

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.

Schmelzpunkt

206-207°

Siedepunkt

291.56°C (rough estimate)

Dichte

1.5129 (rough estimate)

Brechungsindex

1.6900 (estimate)

pKa (Säurekonstante)

6.62±0.40(Predicted)

EPA chemische Informationen

1H-Benzotriazole, 5-nitro- (2338-12-7)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302 (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.

Regulatorische Informationen

Chemical: 1H-Benzotriazole, 5-nitro-

DOT-Kennzeichnung

Explosive 1.1D

Brandgefahren

Excerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]:

Gesundheitsgefahren

Excerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]:

Reaktive Gruppe

Azo, Diazo, Azido, Hydrazine, and Azide Compounds

Reactivity Alerts

Explosive

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-NitrobenzotriazolUN0385Div 1.1 Explosives (with a mass explosion hazard) (49 eCFR § 173.50)

Air and Water Reactions

Dust may form an explosive mixture in air.

Hazard Classes and Categories

Acute Tox. 4 (97.5%)

DHS Chemicals of Interest (COI)

5-NitrobenzotriazolA Commercial Grade5000400Explosive chemical that can be released at a facility.

Brandbekämpfung

Excerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]: