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Basic information
- CAS
94785-51-0- Standard SMILES
CCOC(=O)c1sc(C(=O)O)c(C)c1C- InChIKey
DKDHTAMTIISWJX-UHFFFAOYSA-N- Molecular formula
- C10H12O4S
- Average molar mass
- 228.27 g/mol
Names & identifiers
- Preferred name
- 5-(Ethoxycarbonyl)-3,4-dimethylthiophene-2-carboxylic acid
- IUPAC
- 5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acid
Names & synonyms
94785-51-05-(ethoxycarbonyl)-3,4-dimethylthiophene-2-carboxylic acidRefChem:531229831-597-33,4-dimethyl-thiophene-2,5-dicarboxylic acid monoethyl ester5-ethoxycarbonyl-3,4-dimethylthiophene-2-carboxylic acidSCHEMBL2064142DKDHTAMTIISWJX-UHFFFAOYSA-NDB-168043EN300-67293605-(ethoxycarbonyl)-3,4-dimethylthiophene-2-carboxylicacid
Database identifiers
- CAS
94785-51-0- PubChem CID
- 59444512
- EC Number
- 831-597-3
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 91.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 266
Safety & regulation
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, 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
1 records
Compound notes
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