Basic information
- CAS
40107-10-6- Standard SMILES
CCOC(=O)C(=CNc1cccc([N+](=O)[O-])c1)C(=O)OCC- InChIKey
VNKXJOYRWHAQGB-UHFFFAOYSA-N- Molecular formula
- C14H16N2O6
- Average molar mass
- 308.29 g/mol
- Monoisotopic mass
- 308.10083623
Names & identifiers
- Preferred name
- 1,3-Diethyl 2-[[(3-nitrophenyl)amino]methylene]propanedioate
- IUPAC
- diethyl 2-[(3-nitroanilino)methylidene]propanedioate
- English name
- Diethyl (3-nitrophenylaminomethylene)malonate
- Molecular formula
- C14H16N2O6
- Molecular weight
- 308.29
Names & synonyms
40107-10-61,3-Diethyl 2-(((3-nitrophenyl)amino)methylene)propanedioate1,3-Diethyl 2-[[(3-nitrophenyl)amino]methylene]propanedioateRefChem:218480Diethyl (3-nitrophenylaminomethylene)malonatediethyl 2-[(3-nitroanilino)methylidene]propanedioate1,3-diethyl 2-{[(3-nitrophenyl)amino]methylidene}propanedioateDiethyl 2-(((3-nitrophenyl)amino)methylene)malonate2-[(3-nitroanilino)methylidene]propanedioic acid diethyl esterSCHEMBL4742571DTXSID50395150VNKXJOYRWHAQGB-UHFFFAOYSA-N
Show more names
DIETHYL (3-NITROPHENYLAMINOMETHYLENE) MAPropanedioic acid, 2-[[(3-nitrophenyl)amino]methylene]-, 1,3-diethyl ester
STK035995diethyl m-nitroanilinomethylenemalonateAKOS001095077AKOS015915475DB-049533Diethyl [(3-nitroanilino)methylidene]propanedioateSR-01000062807Diethyl (3-nitrophenylaminomethylene)malonate, 99%
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 423
Physicochemical properties
- Melting point
- 81 · 81-83 °C(lit.)
- Boiling point
- 389.6 · 389.6±42.0 °C(Predicted)
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- pka
- -2.33 · -2.33±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Suppliers6 total
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
Aromsyn Co., Ltd.+86-0571-85585865 +86-13336024896 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
2 records
Compound notes
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