5-Bromo-1,3-thiazole-4-carboxylic acid
Basic information
- CAS
103878-58-6- Standard SMILES
O=C(O)c1ncsc1Br- InChIKey
AZYQIQWMHMYDPO-UHFFFAOYSA-N- Molecular formula
- C4H2BrNO2S
- Average molar mass
- 208.04 g/mol
- Monoisotopic mass
- 206.89896
Names & identifiers
- Preferred name
- 5-Bromo-1,3-thiazole-4-carboxylic acid
- IUPAC
- 5-bromo-1,3-thiazole-4-carboxylic acid
- English name
- 5-Bromothiazole-4-carboxylic acid
- Molecular formula
- C4H2BrNO2S
- Molecular weight
- 208.03
Names & synonyms
103878-58-65-bromo-1,3-thiazole-4-carboxylic acidDTXSID70612119RefChem:301399DTXCID40562874639-268-45-Bromothiazole-4-carboxylic acidMFCD08275714CS-W022342FS-3169EN300-856795-bromo-4-thiazolecarboxylic acid
Show more names
5-broMo-thiazol-4-carboxylic acid4-Thiazolecarboxylicacid,5-bromo-(9CI)5-BROMOTHIAZOLE-4-CARBOXYLIC ACID, 95+%
4-Thiazolecarboxylic acid, 5-bromo-5-Bromo-4-carboxy-1,3-thiazoleAMY159915-bromo-thiazole-4-carboA800835SCHEMBL8597755-bromo-thiazole-4-carboxylic acidSBB067595
Database identifiers
- CAS
103878-58-6- PubChem CID
- 21297375
- DTXSID
DTXSID70612119- EC Number
- 639-268-4
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Boiling point
- 367.7 · 367.7±27.0 °C(Predicted)
- Density
- 2.062 · 2.062±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 2.17 · 2.17±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- InChI
- InChI=1S/C4H2BrNO2S/c5-3-2(4(7)8)6-1-9-3/h1H,(H,7,8)
- InChIKey
- AZYQIQWMHMYDPO-UHFFFAOYSA-N
- SMILES
- S1C(Br)=C(C(O)=O)N=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Codes
- Xi
- HS Code
- 2934100090 · 2934100090
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 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2934100090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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