1-Chloro-1-nitropropane

C₃H₆ClNO₂CAS 600-25-9123.54 g/mol

Open in Covalent MOL file

Alkyl halide Nitro

Properties

Molecular formula: C₃H₆ClNO₂
Molar mass: 123.54 g/mol
Exact mass: 123.0087 Da
Density: 1.209 g/mL (at 20 °C)
Boiling point: 142 °C
Flash point: 62.2 °C (open cup)
Water solubility: 8 g/L (20 °C)
logP: 1.24Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H332 Harmful if inhaledAcute toxicity, inhalation

Harmonised EU classification (CLP Annex VI, index 610-007-00-6), via PubChem.

Precautionary statements

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, P501

Identifiers

CAS number

600-25-9

SMILES

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

InChIKey

XEKUXTMJEFPWCG-UHFFFAOYSA-N

InChI

InChI=1S/C3H6ClNO2/c1-2-3(4)5(6)7/h3H,2H2,1H3

Weigh it out

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

Names and synonyms

2 names

Propane, 1-chloro-1-nitro-
NSC 8409

Work with 1-Chloro-1-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-Chloro-1-nitroethane598-92-544 % similar Ethyl 2-nitrobutyrate2531-81-939 % similar 2-Nitropropane79-46-938 % similar 1,3-Diethyl 2-nitropropanedioate603-67-835 % similar 3-Nitrovalerophenone80460-02-234 % similar 2-Ethylbutyryl chloride2736-40-530 % 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 2-Chloro-2-nitropropane594-71-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook