Diethyl 2-(2-nitro-1-phenylethyl)malonate
Basic information
- CAS
22975-21-9- Standard SMILES
CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1ccccc1- InChIKey
VQKSJEVJSPWVIE-UHFFFAOYSA-N- Molecular formula
- C15H19NO6
- Average molar mass
- 309.31 g/mol
- Monoisotopic mass
- 309.12123733
Names & identifiers
- Preferred name
- Diethyl 2-(2-nitro-1-phenylethyl)malonate
- IUPAC
- diethyl 2-(2-nitro-1-phenylethyl)propanedioate
- English name
- Propanedioic acid, 2-(2-nitro-1-phenylethyl)-, 1,3-diethyl ester
- Molecular formula
- C15H19NO6
- Molecular weight
- 309.31
Names & synonyms
22975-21-9diethyl 2-(2-nitro-1-phenylethyl)malonateDTXSID60310591RefChem:337794DTXCID202617171,3-diethyl 2-(2-nitro-1-phenylethyl)propanedioatediethyl 2-(2-nitro-1-phenylethyl)propanedioatePropanedioic acid, 2-(2-nitro-1-phenylethyl)-, 1,3-diethyl esterHMS2601M15NSC229048diethyl 2-(2-nitro-1-phenyl-ethyl)propanedioateMLS000755762
Show more names
SCHEMBL2541157CHEMBL1863905XAA97521MFCD02941009AKOS005107987MS-2052NSC-229048SMR000337434
Database identifiers
- CAS
22975-21-9- PubChem CID
- 313659
- DTXSID
DTXSID60310591- ChEMBL
CHEMBL1863905- EC Number
- 116-034-5
- Nikkaji
- J2.083.999F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Melting point
- 64 °C · 64 °C(Solv: methanol (67-56-1))
- Boiling point
- 432.3 · 432.3±45.0 °C(Predicted)
- Density
- 1.195 · 1.195±0.06 g/cm3(Predicted)
- pka
- 7.76 · 7.76±0.58(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
2 records
Compound notes
Loading…