Nitromalonaldehyde

HCID 313475

Notes Reactions

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Basic information

CAS: 34461-00-2
Standard SMILES: O=CC(C=O)[N+](=O)[O-]
InChIKey: WQDQLOXQQUFECI-UHFFFAOYSA-N
Molecular formula: C3H3NO4
Average molar mass: 117.06 g/mol
Monoisotopic mass: 117.00620758

Names & identifiers

Preferred name: Nitromalonaldehyde
IUPAC: 2-nitropropanedial
English name: Nitromalonaldehyde sodium
Molecular formula: C3H2NNaO4
Molecular weight: 139.04

Names & synonyms

NITROMALONALDEHYDERefChem:854355633-080-6609-32-52-nitropropanedial2-NITROMALONALDEHYDE2-NITRO-MALONALDEHYDEC3H3NO4Propanedial, nitro-Propanedial, 2-nitro-Nitropropanedial2-nitropropane-1,3-dial

Show more names

SODIUM NITROMALONALDEHYDE MONOHYDRATESodium nitromalonaldehydeNITROMALONALDEHYDE SODIUM SALTSODIUM 2-NITRO-1,3-DIOXOPROPAN-2-IDEsodium (e)-2-nitro-3-oxoprop-1-en-1-olate hydrateNsc191937Sodium nitropropanedialNitromalonaldehyde sodiumSodium nitromalondialdehydeSodiuM nitroMalondialdehyde Monohydrate

SCHEMBL1447469DTXSID80310492WQDQLOXQQUFECI-UHFFFAOYSA-NNSC227850AKOS002303272NSC-191937NSC-227850PB21215

Database identifiers

CAS: 34461-00-2、609-32-5
PubChem CID: 313475
DTXSID: DTXSID80310492
EC Number: 633-080-6
Nikkaji: J488J

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 80 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 107

Physicochemical properties

Melting point: 120 · 120-124 °C
Boiling point: 15.6 °C · 15.6°C
storage temp.: 2 · 2-8°C
form: solid
Appearance: Light brown to brown Solid
InChI: InChI=1S/C3H2NO4.Na/c5-1-3(2-6)4(7)8;/h1-2H;/q-1;+1
InChIKey: ALSKNDFLJBFRNH-UHFFFAOYSA-N
SMILES: [C-](C=O)(C=O)N(=O)=O.[Na+]
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H332
Precautionary statements: 280 · P280-P305+P351+P338-P310
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: F,C
Risk Statements: 11 · 11-14-18-19-20/21/22-34
Safety Statements: 16 · 16-26-33-36/37/39-45
WGK Germany: 3 · 3
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Corr. 1B

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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
risk_code: 11-14-18-19-20/21/22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: F,C
safety_code: 16-26-33-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H302-H312-H314-H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Corr. 1B
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

UsesSodium Nitropropanedial is used in preparation of phenylpyrrolopyridinylheteroarylcarboxamide derivatives. and analogs for use as c-kit protein kinases or mutant c-kit protein kinases modulators.