Dimethyl nitromalonate - CAS 5437-67-2
Catalog: |
BB054094 |
Product Name: |
Dimethyl nitromalonate |
CAS: |
5437-67-2 |
Synonyms: |
1,3-dimethyl 2-nitropropanedioate; Propanedioic acid, nitro-, dimethyl ester; NSC16174 |
IUPAC Name: | dimethyl 2-nitropropanedioate |
Molecular Weight: | 177.11 |
Molecular Formula: | C5H7NO6 |
Canonical SMILES: | COC(=O)C(C(=O)OC)[N+](=O)[O-] |
InChI: | InChI=1S/C5H7NO6/c1-11-4(7)3(6(9)10)5(8)12-2/h3H,1-2H3 |
InChI Key: | GLKRAUOJZYHDSB-UHFFFAOYSA-N |
Boiling Point: | 282.2°C at 760 mmHg |
Purity: | 98% |
Density: | 1.312 g/cm3 |
GHS Hazard Statement: | 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] |
Precautionary Statement: | 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 |
Signal Word: | Warning |
Complexity: | 191 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 177.02733694 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 177.02733694 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 98.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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