Ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
Basic information
- CAS
730949-83-4- Standard SMILES
CCOC(=O)c1sc(-c2cccc([N+](=O)[O-])c2)cc1N- InChIKey
LLXALUHICJMTIE-UHFFFAOYSA-N- Molecular formula
- C13H12N2O4S
- Average molar mass
- 292.31 g/mol
- Monoisotopic mass
- 292.05177804
Names & identifiers
- Preferred name
- Ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
- IUPAC
- ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
- English name
- 3-Amino-5-(3-nitro-phenyl)-thiophene-2-carboxylic acid ethyl ester
- Molecular formula
- C13H12N2O4S
- Molecular weight
- 292.31
Names & synonyms
730949-83-4ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylateRefChem:594848999-569-43-Amino-5-(3-nitro-phenyl)-thiophene-2-carboxylic acid ethyl esterMFCD04621479Ethyl 3-amino-5-(3-nitrophenyl)-thiophene-2-carboxylate2-thiophenecarboxylic acid, 3-amino-5-(3-nitrophenyl)-, ethyl esterMLS001018231SCHEMBL4354866CHEMBL1505417HMS2654E22
Show more names
ZINC032780163-Amino-5-(3-nitro-phenyl)-thiophene-2-carboxylic acid ethyl est3-amino-5-(3-nitrophenyl)-2-thiophenecarboxylic acid ethyl ester
ALBB-021932SBB078072STL387989AKOS005136921LS-06740SMR000354426DB-074657CS-0220322
Database identifiers
- CAS
730949-83-4- PubChem CID
- 2393510
- ChEMBL
CHEMBL1505417- EC Number
- 999-569-4
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- Boiling point
- 519.8 · 519.8±50.0 °C(Predicted)
- Density
- 1.374 · 1.374±0.06 g/cm3(Predicted)
- pka
- 1.37 · 1.37±0.10(Predicted)
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, 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%)
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Compound notes
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