4-Bromo-2,1,3-benzothiadiazole
Basic information
- CAS
22034-13-5- Standard SMILES
Brc1cccc2nsnc12- InChIKey
KYKBVPGDKGABHY-UHFFFAOYSA-N- Molecular formula
- C6H3BrN2S
- Average molar mass
- 215.07 g/mol
- Monoisotopic mass
- 213.9200312
Names & identifiers
- Preferred name
- 4-Bromo-2,1,3-benzothiadiazole
- IUPAC
- 4-bromo-2,1,3-benzothiadiazole
- English name
- 4-bromo-2,1,3-benzothiadiazole
- Molecular formula
- C6H3BrN2S
- Molecular weight
- 215.07
Names & synonyms
4-Bromo-2,1,3-benzothiadiazole22034-13-54-Bromobenzo[c][1,2,5]thiadiazoleDTXSID103530394-bromobenzo(c)(1,2,5)thiadiazoleRefChem:519074DTXCID10304102841-982-8947-461-24-Bromo-benzo[1,2,5]thiadiazoleMFCD006143554-bromo-benz-2,1,3-thiadiazole
Show more names
BT-BRAKOS BBS-00002903IFLAB-BB F1918-00614-BROMO-2,1,3-BENZOTHIAZOLE4-bromo-2,1,3-benzothiadiazoL4-Bromobenzo[2,1,3]thiadiazole2,1,3-Benzothiadiazole, 4-bromo-
STK015051PD148329SY037893EN300-49445F1918-00613-(4-bromophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-on4-bromobenzo[c]1,2,5-thiadiazoleYSZC564
Database identifiers
- CAS
22034-13-5- PubChem CID
- 736492
- DTXSID
DTXSID10353039- ChEMBL
CHEMBL2409294- EC Number
- 841-982-8、947-461-2
- Nikkaji
- J983.754J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 133
Physicochemical properties
- Melting point
- 80 °C · 80 °C
- Boiling point
- 272.2 · 272.2±13.0 °C(Predicted)
- Density
- 1.859 · 1.859±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- -1.02 · -1.02±0.45(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
- InChIKey
- KYKBVPGDKGABHY-UHFFFAOYSA-N
- SMILES
- N1=C2C=CC=C(Br)C2=NS1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (50%)
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
UsesThe Sonogashira cross-coupling reaction between 4-bromo-2, 1,3-benzothiadiazole, and the respective para-substituted phenylethynyl derivatives could synthesize the BTDs. In addition, the BTD-Ph is prepared by reacting 4-bromo-2,1,3-benzothiadiazole (Br-BTD)and palladium-MAI catalyst, and the dynamic phenylboronic acid reagent in the starting system or dynamic o-amino pyridine reagent[1-2].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
Loading…