4-(4-Bromophenyl)-1,2,3-thiadiazole
Basic information
- CAS
40753-13-7- Standard SMILES
Brc1ccc(-c2csnn2)cc1- InChIKey
HGWOTVRPRHVJQK-UHFFFAOYSA-N- Molecular formula
- C8H5BrN2S
- Average molar mass
- 241.11 g/mol
- Monoisotopic mass
- 239.93568
Names & identifiers
- Preferred name
- 4-(4-Bromophenyl)-1,2,3-thiadiazole
- IUPAC
- 4-(4-bromophenyl)thiadiazole
- English name
- 4-(4-Bromophenyl)-1,2,3-thiadiazole
- Molecular formula
- C8H5BrN2S
- Molecular weight
- 241.11
Names & synonyms
4-(4-Bromophenyl)-1,2,3-thiadiazole1,2,3-Thiadiazole, 4-(4-bromophenyl)-DTXSID10961173RefChem:97207DTXCID901389006831-492-240753-13-74-(4-bromophenyl)thiadiazoleMFCD000849071,2,3-Thiadiazole,4-(4-bromophenyl)-4-(4-bromophenyl)-[1,2,3]-thiadiazoleBionet2_000997
Show more names
3-thiadiazole,4-(4-bromophenyl)-24-(4-Bromophenyl)-1,2,3-thiadiazole ,97%
SCHEMBL6468984CHEMBL1631419HMS1366N07QBA75313EBC-13370SBB099387AKOS005075253CS-0217989
Database identifiers
- CAS
40753-13-7- PubChem CID
- 218520
- DTXSID
DTXSID10961173- ChEMBL
CHEMBL1631419- EC Number
- 831-492-2
- Nikkaji
- J1.096.750C
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 154 °C · 154 °C
- Boiling point
- 341.5 · 341.5±34.0 °C(Predicted)
- Density
- 1.642 · 1.642±0.06 g/cm3(Predicted)
- pka
- -4.38 · -4.38±0.27(Predicted)
- form
- solid
- InChI
- 1S/C8H5BrN2S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H
- InChIKey
- HGWOTVRPRHVJQK-UHFFFAOYSA-N
- SMILES
- [s]1nnc(c1)c2ccc(cc2)Br
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H332-H302-H315-H312
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xi,T
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 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
- WGK 3
- hs_code
- 29349990
- Toxicity
- mouse,LD,intraperitoneal,> 1gm/kg (1000mg/kg),Pharmaceutical Chemistry Journal Vol. 28, Pg. 99, 1994.
- risk_code
- 36/37/38-25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- safety_code
- 26-36/37/39-45-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H335-H332-H302-H315-H312
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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