Dimethyl nitromalonate

HCID 226085CAS 5437-67-2

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Basic information

Standard SMILES: COC(=O)C(C(=O)OC)[N+](=O)[O-]
InChIKey: GLKRAUOJZYHDSB-UHFFFAOYSA-N
Molecular formula: C5H7NO6
Average molar mass: 177.11 g/mol
Monoisotopic mass: 177.02733694

Names & identifiers

Preferred name: Dimethyl nitromalonate
IUPAC: dimethyl 2-nitropropanedioate
English name: Dimethyl nitromalonate
Molecular formula: C5H7NO6
Molecular weight: 177.11

Names & synonyms

Dimethyl nitromalonateDTXSID00280264RefChem:588292DTXCID00231418633-390-15437-67-2Dimethyl 2-nitromalonatedimethyl 2-nitropropanedioate1,3-dimethyl 2-nitropropanedioateMFCD00010228DimethylnitromalonateDimethyl2-nitromalonate

Show more names

Nitromalonic acid dimethyl esterPropanedioic acid,2-nitro-, 1,3-dimethyl ester[4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol

Dimethyl 2-nitromalonate #SCHEMBL405746GLKRAUOJZYHDSB-UHFFFAOYSA-CS-0061797W17247C5H7NO6Propanedioic acid, nitro-, dimethyl ester2-Nitromalonic acid dimethyl ester

Database identifiers

CAS: 5437-67-2
PubChem CID: 226085
DTXSID: DTXSID00280264
EC Number: 633-390-1
Nikkaji: J236.458A

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 98.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Physicochemical properties

Boiling point: 100 °C1 · 100 °C1 mm Hg(lit.)
Density: 1.312 g/mL · 1.312 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.432(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
pka: 6.42 · 6.42±0.59(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.