5-Chloro-2(3H)-benzothiazolone

C₇H₄ClNOSCAS 20600-44-6185.63 g/mol

Open in Covalent MOL file

Aryl halide Phenol

Properties

Molecular formula: C₇H₄ClNOS
Molar mass: 185.63 g/mol
Exact mass: 184.9702 Da
Melting point: 218 °C
logP: 2.66Crippen estimate
Polar surface area: 33.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

20600-44-6

SMILES

Oc1nc2cc(Cl)ccc2s1

InChIKey

NOVHYVKPKWACML-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

Weigh it out

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

Names and synonyms

9 names

2(3H)-Benzothiazolone, 5-chloro-
2-Benzothiazolol, 5-chloro-
2-Benzothiazolinone, 5-chloro-
5-Chloro-2-benzothiazolinone
5-Chloro-2-hydroxybenzothiazole
5-Chloro-2-benzothiazolone
5-Chloro-2-oxobenzothiazoline
5-Chloro-3H-benzothiazol-2-one
5-Chloro-1,3-benzothiazol-2(3H)-one

Work with 5-Chloro-2(3H)-benzothiazolone

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-Chloro-2-methylbenzothiazole1006-99-159 % similar 5-Chloro-2-mercaptobenzothiazole5331-91-959 % similar 2-Benzothiazolinone934-34-953 % similar 6-Bromo-2,3-dihydro-1,3-benzothiazol-2-one62266-82-446 % similar 2,6-Dichlorobenzothiazole3622-23-944 % similar Chlorzoxazone95-25-042 % similar 5-Chlorobenzo-2,1,3-thiadiazole2207-32-141 % similar 6-Chloro-2,3-dihydrobenzoxazol-2-one19932-84-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-mercaptobenzoxazole22876-19-3 6-Chloro-2-mercaptobenzoxazole22876-20-6 4-Chlorobenzothiazol-2(3H)-one39205-62-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook