5-Chlorobenzotriazole

C6H4ClN3CAS 94-97-3153.57 g/mol

Open in Covalent MOL file
ClNNNH
Aryl halide

Properties

Molecular formula
C6H4ClN3
Molar mass
153.57 g/mol
Exact mass
153.0094 Da
Melting point
155 °C
logP
1.61Crippen estimate
Polar surface area
41.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 180 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
94-97-3
SMILES
Clc1ccc2nn[nH]c2c1
InChIKey
PZBQVZFITSVHAW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)

Weigh it out

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

Names and synonyms

9 names
  • 1H-Benzotriazole, 6-chloro-
  • 1H-Benzotriazole, 5-chloro-
  • Benzotriazole, 5-chloro-
  • 6-Chloro-1H-benzotriazole
  • 6-Chlorobenzotriazole
  • 5-Chloro-1H-benzotriazole
  • NSC 16507
  • NSC 58361
  • 5-Chloro-1H-benzo[d][1,2,3]triazole

Work with 5-Chlorobenzotriazole

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

5-Methylbenzotriazole136-85-657 % similar 5-Chlorobenzimidazole4887-82-552 % similar Benzotriazole95-14-750 % similar 5-Nitrobenzotriazole2338-12-747 % similar 5-Chloro-2-mercaptobenzimidazole25369-78-247 % similar 5-Chloro-2-methylbenzimidazole2818-69-147 % similar 5,6-Dimethyl-1H-benzotriazole4184-79-645 % similar 6-Chloroquinoxaline5448-43-143 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-5H-pyrrolo[3,2-D]pyrimidine1119280-66-8 6-Chloro-1H-pyrazolo(4,3-c)pyridine1206979-33-0 5-Chloropyrazolo(1,5-a)pyrimidine29274-24-6 4-Chloro-1H-pyrazolo[3,4-b]pyridine29274-28-0 2-Chloro-7H-pyrrolo[2,3-D]pyrimidine335654-06-3 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine3680-69-1 5-Chloro-3H-imidazo[4,5-B]pyridine52090-89-8 7-Chloropyrazolo[1,5-A]pyrimidine58347-49-2

Elsewhere

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