CAS 603-67-8 Diethyl nitromalonate (HCID 97657)

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Basic information

CAS: 603-67-8
Standard SMILES: CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChIKey: DAKKWKYIQGMKOS-UHFFFAOYSA-N
Molecular formula: C7H11NO6
Average molar mass: 205.17 g/mol
Monoisotopic mass: 205.05863707

Names & identifiers

Preferred name: Diethyl nitromalonate
IUPAC: diethyl 2-nitropropanedioate
English name: Diethyl nitromalonate
Molecular formula: C7H11NO6
Molecular weight: 205.17

Names & synonyms

Diethyl nitromalonateEINECS 210-052-8DTXSID20209058NSC 140874RefChem:587252DTXCID40131549210-052-8603-67-8Diethyl 2-nitromalonatediethyl 2-nitropropanedioate1,3-diethyl 2-nitropropanedioateMFCD00009142

Show more names

Diethyl nitromalonate 97%2-butyl-2-nitropropanedioatePropanedioic acid, 2-nitro-, 1,3-diethyl ester

Propanedioic acid, nitro-, diethyl esterR8KBC6QY332-Nitromalonic acid diethyl esterNSC-140874Nitromalonic acid diethyl esterDiethyl2-nitromalonateDIETHYLNITROMALONATE2-Nitromalonic acid diethyl

Database identifiers

CAS: 603-67-8
PubChem CID: 97657
DTXSID: DTXSID20209058
UNII: R8KBC6QY33
EC Number: 210-052-8
Nikkaji: J60.786J

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 98.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 215

Physicochemical properties

Boiling point: 78 · 78-80 °C/0.2 mmHg (lit.)
Density: 1.174 g/mL · 1.174 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.428(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: liquid
pka: 6.46 · 6.46±0.59(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: 1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3
InChIKey: DAKKWKYIQGMKOS-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C(=O)OCC)[N+]([O-])=O
FDA UNII: 8 KBC6QY33 · R8KBC6QY33
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.