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1-Propene, 1-Chloro-, (1E)-
CAS: 16136-85-9 | C3H5Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16136-85-9
Molecular Formula:
C3H5Cl
Molecular Mass:
76.53 g/mol
Names and Synonyms:
1-Propene, 1-Chloro-, (1E)-
1-Propene, 1-chloro-, (1E)-
Propene, 1-chloro-, (E)-
1-Propene, 1-chloro-, (E)-
Propene, 1-chloro-, trans-
trans-1-Chloropropene
trans-1-Chloro-1-propene
(E)-1-Chloro-1-propene
trans-1-Propenyl chloride
(E)-1-Chloropropene
(E)-1-Chloro-1-propene
Identifiers:
SMILES:
C/C=C/Cl
InChI:
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+
Key Properties
Boiling Point
37.4 °C
CAS Common Chemistry
Melting Point
-99 °C
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 | 76.53 g/mol | CAS Common Chemistry |
| 76.52600000000001 g/mol | RDKit | |
| 76.00797784 g/mol | RDKit | |
| Boiling Point | 37.4 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=OWXJKYNZGFSVRC-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | -99 °C | CAS Common Chemistry |
| Name | 1-Propene, 1-chloro-, (1E)- | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7588000000000001 | RDKit |
| Molar Refractivity | 20.666999999999994 | RDKit |
