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benzyl-(4-nitro-1-oxy-pyridazin-3-yl)-amine structure
benzyl-(4-nitro-1-oxy-pyridazin-3-yl)-amine structure

benzyl-(4-nitro-1-oxy-pyridazin-3-yl)-amine

Iupac Name:1-hydroxybenzotriazole
CAS No.: 2592-95-2
Molecular Weight:135.126
Modify Date.: 2022-03-27 02:37
1. Names and Identifiers
1.1 Name
benzyl-(4-nitro-1-oxy-pyridazin-3-yl)-amine
1.2 Synonyms

Benzyl-(4-nitro-1-oxy-pyridazin-3-yl)-amine

1.3 CAS No.
2592-95-2
1.4 CID
75771
1.5 Molecular Formula
C7H8FNO (isomer)
1.6 Inchi
InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
1.7 InChkey
ASOKPJOREAFHNY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)N=NN2O
1.9 Isomers Smiles
C1=CC=C2C(=C1)N=NN2O
2. Properties
3.1 Melting point
156-159℃
3.1 Refractive index
n20/D 1.488
3.1 Vapour pressure
3.28E-05mmHg at 25°C
3.1 Precise Quality
135.04300
3.1 PSA
61.80000
3.1 logP
0.66350
3. Safety and Handling
4.1 Risk Statements
R11;R5
4.1 Safety Statements
S16;S33;S7/9
4.1 Packing Group
III
4.1 Hazard Class
4.1
4.1 RIDADR
1325
4.1 RTECS
DM1288000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Explosives, Division 1.3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H203 Explosive; fire, blast or projection hazard

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P230 Keep wetted with \u2026

P234 Keep only in original packaging.

P240 Ground and bond container and receiving equipment.

P250 Do not subject to grinding/shock/friction/\u2026.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P370+P372+P380+P373 In case of fire: Explosion risk. Evacuate area. DO NOT fight fire when fire reaches explosives.

Storage

P401 Store in accordance with\u2026

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 135.126g/mol
  • Molecular Formula: C7H8FNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 135.043261791
  • Monoisotopic Mass: 135.043261791
  • Complexity: 130
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 50.9
  • Heavy Atom Count: 10
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBjIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAMCAAACAiBFgAwwLAQAACiASRiQACCBAQgEgA4mCAwdJgIYKKAkZGAIABggAAIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
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