chempirical

2,1,3-Benzoxadiazole-5-carbonyl chloride

C7H3ClN2O2CAS 126147-86-2182.56 g/mol

Open in Covalent MOL file
OClNON
Acyl halide

Properties

Molecular formula
C7H3ClN2O2
Molar mass
182.56 g/mol
Exact mass
181.9883 Da
logP
1.60Crippen estimate
Polar surface area
56.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Identifiers

CAS number
126147-86-2
SMILES
O=C(Cl)c1ccc2nonc2c1
InChIKey
ODCMBRSQNVPDOK-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H

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Names and synonyms

2 names
  • 5-Benzofurazancarbonyl chloride
  • Benzo[1,2,5]oxadiazole-5-carbonyl chloride

Work with 2,1,3-Benzoxadiazole-5-carbonyl chloride

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

2,1,3-Benzoxadiazole-5-carboxylic acid19155-88-559 % similar Terephthaloyl chloride100-20-950 % similar Isophthaloyl chloride99-63-848 % similar 3,4-Dichlorobenzoyl chloride3024-72-447 % similar 3,4-Dimethylbenzoyl chloride21900-23-246 % similar 2-Naphthoyl chloride2243-83-646 % similar 3,4-Difluorobenzoyl chloride76903-88-346 % similar 4,4′-Biphenyldicarbonyl chloride2351-37-345 % similar

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

Same formula

2-Chloro-5-nitrobenzonitrile16588-02-6 5-Chloro-2-nitrobenzonitrile34662-31-2 4-Chloro-2-nitrobenzonitrile34662-32-3 2-Chloro-6-nitrobenzonitrile6575-07-1 4-Chloro-3-nitrobenzonitrile939-80-0

Elsewhere

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