CAS 7716-66-7 3-Chloro-1,2-benzisothiazole (HCID 598190)

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Basic information

CAS: 7716-66-7
Standard SMILES: Clc1nsc2ccccc12
InChIKey: BCPVKLRBQLRWDQ-UHFFFAOYSA-N
Molecular formula: C7H4ClNS
Average molar mass: 169.63 g/mol
Monoisotopic mass: 168.97529781

Names & identifiers

Preferred name: 3-Chloro-1,2-benzisothiazole
IUPAC: 3-chloro-1,2-benzothiazole
English name: 3-Chloro-1,2-benzisothiazole
Molecular formula: C7H4ClNS
Molecular weight: 169.63

Names & synonyms

3-Chloro-1,2-benzisothiazole7716-66-71,2-Benzisothiazole, 3-chloro-DTXSID20344599RefChem:93359DTXCID80295674616-440-7BCPVKLRBQLRWDQ-UHFFFAOYSA-N3-chlorobenzo[d]isothiazole3-chloro-1,2-benzothiazole3-CHLOROBENZISOTHIAZOLEMFCD00673254

Show more names

3-Chloro-12-benzoisothiazoleRSSYY(Iberdomide)-13Lurasidone Impurity 82CHLOROBENZO[D]ISOTHIAZOLEZIPRASIDONE INTERMEDIATES3-Chlor-1,2-benzisothiazol3-Choro-1,2-benzisothiazole

3-Chloro-benzo[d]isothiazoleLurasidone Impurity 633-Chlorobenzo[d]isothia-zole3-Chloro-1,2-benzoisothiazoleLurasidone Impurity 397QAF6LPY33SCHEMBL2911213-CHLOROBENZOISOTHIAZOLE

Database identifiers

CAS: 7716-66-7
PubChem CID: 598190
DTXSID: DTXSID20344599
UNII: 7QAF6LPY33
EC Number: 616-440-7
Nikkaji: J133.641J

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 131

Physicochemical properties

Melting point: 38 · 38-39°C
Boiling point: 80 · 80-86°C 0,75mm
Density: 1.435 · 1.435±0.06 g/cm3(Predicted)
Flash point: 80 · 80-86°C/0.75mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in Chloroform, Dichloromethane and Ethyl Acetate.
form: Solid
pka: 1.05 · 1.05±0.50(Predicted)
color: White
BRN: 119370 · 119370
InChI: InChI=1S/C7H4ClNS/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
InChIKey: BCPVKLRBQLRWDQ-UHFFFAOYSA-N
SMILES: S1C2=C(C=CC=C2)C(Cl)=N1
CAS DataBase Reference: 7716 · 7716-66-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-37
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313