chempirical

Methyl 2-nitroacetate

C3H5NO4CAS 2483-57-0119.08 g/mol

Open in Covalent MOL file
OON+OO−
EsterNitro

Properties

Molecular formula
C3H5NO4
Molar mass
119.08 g/mol
Exact mass
119.0219 Da
Density
1.3072 g/mL (at 20 °C)
Boiling point
68 °C (at 2 Torr)
logP
-0.56Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2483-57-0
SMILES
COC(=O)C[N+](=O)[O-]
InChIKey
ALBSWLMUHHZLLR-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3

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Names and synonyms

6 names
  • Acetic acid, 2-nitro-, methyl ester
  • Acetic acid, nitro-, methyl ester
  • Methyl nitroacetate
  • Nitroacetic acid methyl ester
  • Methyl α-nitroacetate
  • NSC 16153

Reactions

Work with Methyl 2-nitroacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl nitroacetate626-35-760 % similar Methyl glycolate96-35-546 % similar Dimethyl succinate106-65-046 % similar Dimethyl malonate108-59-846 % similar Dimethyl glutarate1119-40-044 % similar Methyl 3-mercaptopropionate2935-90-243 % similar Methyl propionate554-12-143 % similar Dimethyl adipate627-93-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Beta-nitropropionic acid504-88-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook