Basic information
- CAS
1016725-49-7- Standard SMILES
O=C(O)C(=O)Cc1ccc(Br)s1- InChIKey
GJPZYQRSPGPTFL-UHFFFAOYSA-N- Molecular formula
- C7H5BrO3S
- Average molar mass
- 249.08 g/mol
- Monoisotopic mass
- 247.91428
Names & identifiers
- Preferred name
- 3-(5-Bromothiophen-2-yl)-2-oxopropanoic acid
- IUPAC
- 3-(5-bromothiophen-2-yl)-2-oxopropanoic acid
Names & synonyms
3-(5-BROMOTHIOPHEN-2-YL)-2-OXOPROPANOIC ACID1016725-49-7RefChem:493692960-666-1starbld0023613RQB72549AKOS000163097CS-0232148EN300-1263906
Database identifiers
- CAS
1016725-49-7- PubChem CID
- 20121160
- EC Number
- 960-666-1
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 207
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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