chempirical

Nbd-cl

C6H2ClN3O3CAS 10199-89-0199.55 g/mol

Open in Covalent MOL file
ON+O−ClNON
Aryl halideNitro

Properties

Molecular formula
C6H2ClN3O3
Molar mass
199.55 g/mol
Exact mass
198.9785 Da
Melting point
96.5–97 °C
logP
1.78Crippen estimate
Polar surface area
82.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 164 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P301+P317, P321, P330, P405, P501

Identifiers

CAS number
10199-89-0
SMILES
O=[N+]([O-])c1ccc(Cl)c2nonc12
InChIKey
IGHBXJSNZCFXNK-UHFFFAOYSA-N
InChI
InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all
  • 2,1,3-Benzoxadiazole, 4-chloro-7-nitro-
  • Benzofurazan, 4-chloro-7-nitro-
  • 4-Chloro-7-nitro-2,1,3-benzoxadiazole
  • 7-Chloro-4-nitro-2,1,3-benzoxadiazole
  • 4-Chloro-7-nitrobenzofurazan
  • 7-Chloro-4-nitrobenzo-2-oxa-1,3-diazole
  • 4-Chloro-7-nitro-2,1,3-benzooxadiazole
  • 7-Chloro-4-nitrobenzofurazan
  • 4-Chloro-7-nitrobenz-2-oxa-1,3-diazole
  • 7-Nitro-4-chlorobenzofurazan
  • 7-Nitrobenzo-2-oxa-1,3-diazol-4-yl chloride
  • NSC 228140
  • 4-Chloro-7-nitrobenzo[c][1,2,5]oxadiazole
  • 4-Chloro-7-nitrobezofurazan

Work with Nbd-cl

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Benzylamino-4-nitro-2,1,3-benzoxadiazole18378-20-653 % similar 2,3,4-Trichloronitrobenzene17700-09-353 % similar 1,3-Dichloro-2-methyl-4-nitrobenzene29682-46-048 % similar 1,3-Dichloro-2-fluoro-4-nitrobenzene393-79-348 % similar 4-Chloro-3-nitropyridine13091-23-147 % similar 2,4-Dichloronitrobenzene611-06-347 % similar 1,4-Dichloro-2-nitrobenzene89-61-247 % similar 2,4-Dinitrochlorobenzene97-00-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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