Basic information
- CAS
36847-90-2- Standard SMILES
O=C(O)C=CC(=O)Nc1cccc([N+](=O)[O-])c1- InChIKey
MZRKEXUFISGDKS-UHFFFAOYSA-N- Molecular formula
- C10H8N2O5
- Average molar mass
- 236.18 g/mol
- Monoisotopic mass
- 236.04332136
Names & identifiers
- Preferred name
- 4-(3-Nitroanilino)-4-oxobut-2-enoic acid
- IUPAC
- 4-(3-nitroanilino)-4-oxobut-2-enoic acid
- English name
- 4-(3-NITROANILINO)-4-OXOBUT-2-ENOIC ACID
- Molecular formula
- C10H8N2O5
- Molecular weight
- 236.18
Names & synonyms
4-(3-nitroanilino)-4-oxobut-2-enoic acidDTXSID20349903RefChem:287711DTXCID2030097336847-90-2CBDivE_002655MFCD00134773CID 668199SCHEMBL6794156AKOS0302401004-(3-nitroanilino)-4-oxo-but-2-enoic acidAURORA 9575
Show more names
TIMTEC-BB SBB000744OTAVA-BB BB71128800253'-NITROMALEANILIC ACID3'-NITROMALEANILIC ACIDN-(3-NITROPHENYL)MALEAMIC ACID4-[(3-Nitrophenyl)amino]-4-oxobut-2-enoic acid2-Butenoic acid, 4-[(3-nitrophenyl)amino]-4-oxo-(Z)-4-[(3-nitrophenyl)amino]-4-oxobut-2-enoic acid
Database identifiers
- CAS
36847-90-2- PubChem CID
- 668199
- DTXSID
DTXSID20349903- EC Number
- 666-053-2
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 347
Physicochemical properties
- Melting point
- 196 °C · 196 °C
- Boiling point
- 508.9 · 508.9±50.0 °C(Predicted)
- Density
- 1.517 · 1.517±0.06 g/cm3(Predicted)
- pka
- 3.39 · 3.39±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications 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
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers5 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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