Basic information
- CAS
91076-99-2- Standard SMILES
COC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)cc1N- InChIKey
NVUFFVPGEHZJFW-UHFFFAOYSA-N- Molecular formula
- C12H10N2O4S
- Average molar mass
- 278.29 g/mol
- Monoisotopic mass
- 278.03612798
Names & identifiers
- Preferred name
- Methyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate
- IUPAC
- methyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate
- English name
- 3-Amino-5-(4-nitrophenyl)thiophene-2-carboxylic acid methyl ester
- Molecular formula
- C12H10N2O4S
- Molecular weight
- 278.28
Names & synonyms
91076-99-2methyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylateMethyl-3-amino-5-(4-nitrophenyl)thiophene 2-carboxylate3-amino-5-(4-nitrophenyl)thiophene-2-carboxylic acid methyl esterSCHEMBL6229303DTXSID90374904AKOS005921048DA-32769CS-0301854F019541methyl-3-amino-5-(4-nitrophenyl)thiophene2-carboxylateZ384975538
Show more names
2-Thiophenecarboxylic acid, 3-amino-5-(4-nitrophenyl)-, methyl ester
Database identifiers
- CAS
91076-99-2- PubChem CID
- 2759778
- DTXSID
DTXSID90374904- EC Number
- 673-940-8
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Melting point
- 220 · 220-222°C
- Boiling point
- 516.9 · 516.9±50.0 °C(Predicted)
- Density
- 1.418 · 1.418±0.06 g/cm3(Predicted)
- pka
- 1.25 · 1.25±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H332-H335-H312-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H332-H335-H312-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312
Chemistry & industry
Suppliers3 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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