Back to Search
1-Chloro-1-Nitropropane
CAS: 600-25-9 | C3H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
600-25-9
Molecular Formula:
C3H6ClNO2
Molecular Mass:
123.54 g/mol
Names and Synonyms:
1-Chloro-1-Nitropropane
Propane, 1-chloro-1-nitro-
1-Chloro-1-nitropropane
NSC 8409
Identifiers:
SMILES:
CCC(Cl)[N+](=O)[O-]
InChI:
InChI=1S/C3H6ClNO2/c1-2-3(4)5(6)7/h3H,2H2,1H3
Key Properties
Boiling Point
142 °C
CAS Common Chemistry
Density
1.21 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.54 g/mol | CAS Common Chemistry |
| 123.53899999999999 g/mol | RDKit | |
| 123.008706112 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.209 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(Cl)CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO2/c1-2-3(4)5(6)7/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XEKUXTMJEFPWCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-1-nitropropane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.2379999999999998 | RDKit |
| Molar Refractivity | 26.926399999999994 | RDKit |
