Benzothiazole, 6-bromo-2-methyl-

HCID 138448CAS 5304-21-2
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1nc2ccc(Br)cc2s1
InChIKey
NPBQNFVPWXRIGG-UHFFFAOYSA-N
Molecular formula
C8H6BrNS
Average molar mass
228.11 g/mol
Monoisotopic mass
226.94043229

Names & identifiers

Preferred name
Benzothiazole, 6-bromo-2-methyl-
IUPAC
6-bromo-2-methyl-1,3-benzothiazole
English name
6-Bromo-2-methyl-1,3-benzothiazole
Molecular formula
C8H6BrNS
Molecular weight
228.11

Names & synonyms

5304-21-2Benzothiazole, 6-bromo-2-methyl-DTXSID50201085RefChem:328221DTXCID50123576InChI=1/C8H6BrNS/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H6-Bromo-2-methyl-1,3-benzothiazole6-BROMO-2-METHYLBENZO[D]THIAZOLE6-Bromo-2-methylbenzothiazoleMFCD004665806-bromo-2-methyl-benzothiazole6-Bromo-2-methylbenzothiazole, 97%
Show more names
3-BENZOTHIAZOLE6-BROMO-2-METHYL-12-Methyl-6-bromobenzothiazole2-Methyl-benzothiazole-6-carbaldehyde6-Bromo-2-methyl-1,3-benzothiazole 98%
Benzothiazole,6-bromo-2-methyl-SCHEMBL332672-methyl-6-bromo-benzothiazoleSCHEMBL29875298NPBQNFVPWXRIGG-UHFFFAOYSA-NAKOS002271520CS-W004902FS-2820

Database identifiers

CAS
5304-21-2
PubChem CID
138448
DTXSID
DTXSID50201085
EC Number
694-498-2
Nikkaji
J1.920.896F

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
41.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
11

Physicochemical properties

Melting point
82 · 82-84
Boiling point
299.1 · 299.1±13.0 °C(Predicted)
Density
1.644 · 1.644±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
form
solid
pka
1 · 1.00±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk
3
hs_code
2934208090
risk_code
22-36
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi,Xn

Chemistry & industry

Upstream & downstream products

Suppliers50 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]

Related reactions

4 records
New reaction record

Linked notes

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Benzothiazole, 6-bromo-2-methyl- (HCID 138448)｜Huagongshe