chempirical

4-Chlorobenzothiazol-2(3H)-one

C7H4ClNOSCAS 39205-62-4185.63 g/mol

Open in Covalent MOL file
HONClS
Aryl halidePhenol

Properties

Molecular formula
C7H4ClNOS
Molar mass
185.63 g/mol
Exact mass
184.9702 Da
Melting point
204–205 °C
logP
2.66Crippen estimate
Polar surface area
33.1 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
39205-62-4
SMILES
Oc1nc2c(Cl)cccc2s1
InChIKey
MBFOZAKOORJAMK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)

Weigh it out

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

Names and synonyms

6 names
  • 4-Chloro-2(3H)-benzothiazolone
  • 2(3H)-Benzothiazolone, 4-chloro-
  • 2-Benzothiazolol, 4-chloro-
  • 4-Chloro-2-oxobenzothiazoline
  • 4-Chloro-2-hydroxybenzothiazole
  • 4-Chloro-2-benzothiazolinone

Work with 4-Chlorobenzothiazol-2(3H)-one

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-Benzothiazolinone934-34-950 % similar 6-Bromo-2,3-dihydro-1,3-benzothiazol-2-one62266-82-439 % similar 2-Chloro-4-methylbenzothiazole3622-32-037 % similar 2,6-Dichlorophenol87-65-037 % similar 2,8-Dichloroquinoline4470-83-136 % similar 2-Chlorophenol95-57-834 % similar 3-Chloro-2-methylphenol3260-87-534 % similar 8-Chloroquinoline611-33-634 % similar

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

Same formula

5-Chloro-2(3H)-benzothiazolone20600-44-6 5-Chloro-2-mercaptobenzoxazole22876-19-3 6-Chloro-2-mercaptobenzoxazole22876-20-6

Elsewhere

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