CAS 80945-86-4 6-Bromo-2-chlorobenzothiazole (HCID 2049871)

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Basic information

CAS: 80945-86-4
Standard SMILES: Clc1nc2ccc(Br)cc2s1
InChIKey: IJQSMNIZBBEBKI-UHFFFAOYSA-N
Molecular formula: C7H3BrClNS
Average molar mass: 248.53 g/mol
Monoisotopic mass: 246.88580988

Names & identifiers

Preferred name: 6-Bromo-2-chlorobenzothiazole
IUPAC: 6-bromo-2-chloro-1,3-benzothiazole
English name: 6-Bromo-2-chlorobenzothiazole
Molecular formula: C7H3BrClNS
Molecular weight: 248.53

Names & synonyms

6-Bromo-2-chlorobenzothiazole80945-86-4DTXSID10365955RefChem:104283DTXCID40316995627-810-26-bromo-2-chloro-1,3-benzothiazole6-BROMO-2-CHLOROBENZO[D]THIAZOLEMFCD049718226-Bromo-2-chloro-benzothiazoleBenzothiazole, 6-bromo-2-chloro-2-CHLORO-6-BROMOBENZOTHIAZOLE

Show more names

IFLAB-BB F1910-00186-Bromo-2-chlorobenzothiazole 97%6-Bromo-2-chlorobenzothiazole,97%6-Bromo-2-chlorobenzothiazole >6-BroMo-2-chlorobenzo thiazole 80945-86-4

SCHEMBL141868IJQSMNIZBBEBKI-UHFFFAOYSA-NHMS1655N096-bromo-2-chloro-benzo[d]thiazoleSBB1004756-Bromo-2-chlorobenzothiazole, 97%AKOS005072770AB20897

Database identifiers

CAS: 80945-86-4
PubChem CID: 2049871
DTXSID: DTXSID10365955
EC Number: 627-810-2
Nikkaji: J2.186.514A

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: 157

Physicochemical properties

Melting point: 99 · 99-103 °C
Boiling point: 157 °C/18mmHg · 157°C/18mmHg(lit.)
Density: 1.849 · 1.849±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Toluene
form: powder to crystal
pka: -0.87 · -0.87±0.10(Predicted)
color: White to Orange to Green
InChI: 1S/C7H3BrClNS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
InChIKey: IJQSMNIZBBEBKI-UHFFFAOYSA-N
SMILES: Clc1nc2ccc(Br)cc2s1
CAS DataBase Reference: 80945 · 80945-86-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (87%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811
hs_code: 29342000
risk_code: 22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: Ⅲ
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3