Sodium N-Oxido-1,3-dioxopropanimine Oxide Hydrate - CAS 53821-72-0
Catalog: |
BB072702 |
Product Name: |
Sodium N-Oxido-1,3-dioxopropanimine Oxide Hydrate |
CAS: |
53821-72-0 |
Synonyms: |
sodium N-oxido-1,3-dioxopropanimine oxide hydrate; sodium; 2-nitro-3-oxoprop-1-en-1-olate; hydrate; Sodium 2-nitro-1,3-dioxopropan-2-ide hydrate; Nitromalonaldehyde Sodium Hydrate |
IUPAC Name: | sodium2-nitro-3-oxoprop-1-en-1-olatehydrate |
Description: | Sodium N-Oxido-1,3-dioxopropanimine Oxide Hydrate is an intermediate in the synthesis of 4-Nitrophenol-1,2,6-13C3 (N496948) which is a labelled 4-Nitrophenol (N496945). Used in the manufacturing of pharmaceuticals, fungicides, dyes. |
Molecular Weight: | 157.05 |
Molecular Formula: | C3H2NO4Na·H2O |
Canonical SMILES: | C(=C(C=O)[N+](=O)[O-])[O-].O.[Na+] |
InChI: | InChI=1S/C3H3NO4.Na.H2O/c5-1-3(2-6)4(7)8/h1-2,5H1H2/q+1/p-1 |
InChI Key: | MCCIGIZBACKHDO-UHFFFAOYSA-M |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 |
Signal Word: | Danger |
Complexity: | 123 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 3 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 156.99871651 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.99871651 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 87Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 1 |
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