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Benzenesulfonamide,4-[2-(1H-imidazol-2-yl)diazenyl]- structure
Benzenesulfonamide,4-[2-(1H-imidazol-2-yl)diazenyl]- structure

Benzenesulfonamide,4-[2-(1H-imidazol-2-yl)diazenyl]-

Iupac Name:(2S)-pyrrolidine-2-carboxylic acid
CAS No.:147-85-3
Molecular Weight:115.13
1. Names and Identifiers
1.1 Name
Benzenesulfonamide,4-[2-(1H-imidazol-2-yl)diazenyl]-
1.2 Synonyms

4-(2-imidazol-2-ylidenehydrazinyl)benzenesulfonamide 86367-82-0 Benzenesulfonamide,4-(1H-imidazol-2-ylazo)- (9CI) BENZENESULFONAMIDE,4-[2-(1H-IMIDAZOL-2-YL)DIAZENYL]- DS-006989 DTXSID40418408 NSC 257861 NSC257861

1.3 CAS No.
147-85-3
1.4 CID
145742
1.5 Molecular Formula
C10H8N2 (isomer)
1.6 Inchi
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
1.7 InChkey
ONIBWKKTOPOVIA-BYPYZUCNSA-N
1.8 Canonical Smiles
C1CC(NC1)C(=O)O
1.9 Isomers Smiles
C1C[C@H](NC1)C(=O)O
2. 3D Conformer
3. Properties
3.1 Density
1.24
3.2 Melting Point
228 °C (dec.)(lit.)
3.3 Boiling Point
524.8°C at 760 mmHg
3.4 Vapour
0.00615mmHg at 25°C
3.5 Refractive Index
-85 ° (C=4, H2O)
3.6 Alpha
-85.5 o (C=4, H2O)
4. Safety and Handling
4.1 Risk Statements
36/37/38-22
4.2 Safety Statements
24/25-36/37/39-26
4.3 Transport
UN 2910 7
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:115.13g/mol
  • Molecular Formula:C10H8N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.5
  • Exact Mass:115.063
  • Monoisotopic Mass:115.063
  • Complexity:103
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.3A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:1
  • 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: AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAI AACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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