2,6-Dichlorobenzothiazole

HCID 77176

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 3622-23-9
Standard SMILES: Clc1ccc2nc(Cl)sc2c1
InChIKey: QDZGJGWDGLHVNK-UHFFFAOYSA-N
Molecular formula: C7H3Cl2NS
Average molar mass: 204.08 g/mol
Monoisotopic mass: 202.93632546

Names & identifiers

Preferred name: 2,6-Dichlorobenzothiazole
IUPAC: 2,6-dichloro-1,3-benzothiazole
English name: 2,6-Dichlorobenzothiazole
Molecular formula: C7H3Cl2NS
Molecular weight: 204.08

Names & synonyms

2,6-Dichlorobenzothiazole3622-23-92,6-Dichloro-1,3-benzothiazole2,6-dichlorobenzo[d]thiazoleBenzothiazole, 2,6-dichloro-AQ7Y99R8H3DTXSID50189773EINECS 222-819-42,6-DICHLOROBENZO(D)THIAZOLE2-CHLORO-6-CHLOROBENZO(D)THIAZOLERefChem:83183DTXCID10112264

Show more names

CAS:3622-23-9IFLAB-BB F1910-00172,6-Dichlorobenzothiozole2,6-Dichlorobenzothioazole2,6-Dichlorobenzothiazole>2,6-Dichlorobenzothiazole,97%

222-819-4QDZGJGWDGLHVNK-UHFFFAOYSA-N2,6-Dichloro benzothiazoleMFCD00044101UNII-AQ7Y99R8H32,6-Dichloro -benzothiazoleSCHEMBL334252AC-15086

Database identifiers

CAS: 3622-23-9
PubChem CID: 77176
DTXSID: DTXSID50189773
UNII: AQ7Y99R8H3
EC Number: 222-819-4
Nikkaji: J205.549J

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 96 · 96-100 °C (lit.)
Boiling point: 286.8 · 286.8±13.0 °C(Predicted)
Density: 1.567 · 1.567±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: -0.87 · -0.87±0.10(Predicted)
color: White to Light orange to Yellow
BRN: 127749 · 127749
InChI: 1S/C7H3Cl2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
InChIKey: QDZGJGWDGLHVNK-UHFFFAOYSA-N
SMILES: Clc1ccc2nc(Cl)sc2c1
CAS DataBase Reference: 3622 · 3622-23-9(CAS DataBase Reference)
FDA UNII: 7 Y99R8H3 · AQ7Y99R8H3
NIST Chemistry Reference: 2 · Benzothiazole, 2,6-dichloro-(3622-23-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29342000 · 29342000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.