2-Chloro-2-nitropropane

C3H6ClNO2CAS 594-71-8123.54 g/mol

Open in Covalent MOL file
ClN+OO−
Alkyl halideNitro

Properties

Molecular formula
C3H6ClNO2
Molar mass
123.54 g/mol
Exact mass
123.0087 Da
Density
1.23 g/mL (at 19 °C)
Boiling point
132 °C
Flash point
57.2 °C (open cup)
Water solubility
< 1 g/L (21.1 °C)
logP
1.24Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, P501

Identifiers

CAS number
594-71-8
SMILES
CC(C)(Cl)[N+](=O)[O-]
InChIKey
JQYFSFNSNVRUPY-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClNO2/c1-3(2,4)5(6)7/h1-2H3

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Names and synonyms

2 names
  • Propane, 2-chloro-2-nitro-
  • NSC 3642

Work with 2-Chloro-2-nitropropane

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

1,1-Dichloro-1-nitroethane594-72-957 % 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

Same formula

2-Chloroethyl carbamate2114-18-3 Chloroalanine2731-73-9 N-Methylol-α-chloroacetamide2832-19-1 1-Chloro-1-nitropropane600-25-9

Elsewhere

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