1,1-Dichloro-1-nitroethane

C₂H₃Cl₂NO₂CAS 594-72-9143.95 g/mol

Open in Covalent MOL file

Alkyl halide Nitro

Properties

Molecular formula: C₂H₃Cl₂NO₂
Molar mass: 143.95 g/mol
Exact mass: 142.9541 Da
Density: 1.4271 g/mL (at 20 °C)
Boiling point: 124 °C
Flash point: 57.8 °C (closed cup)
Water solubility: 1–10 g/L (18.9 °C)
logP: 1.41Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H331 Toxic if inhaledAcute toxicity, inhalation

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

594-72-9

SMILES

CC(Cl)(Cl)[N+](=O)[O-]

InChIKey

OQOGEOLRYAOSKO-UHFFFAOYSA-N

InChI

InChI=1S/C2H3Cl2NO2/c1-2(3,4)5(6)7/h1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

4 names

Ethane, 1,1-dichloro-1-nitro-
Ethide
1-Nitro-1,1-dichloroethane
NSC 6283

Work with 1,1-Dichloro-1-nitroethane

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Chloro-2-nitropropane594-71-857 % similar Dmdnb3964-18-950 % similar 2-Methyl-2-nitropropane594-70-750 % similar Chloropicrin76-06-250 % similar 2-Bromo-2-nitropropane5447-97-244 % similar Tetranitromethane509-14-843 % similar 2,2,4-Trimethyl-4-nitropentane5342-78-939 % similar 2-Methyl-2-nitro-1,3-propanediol77-49-639 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook