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1,1-Dichloropropene
CAS: 563-58-6 | C3H4Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-58-6
Molecular Formula:
C3H4Cl2
Molecular Weight:
110.971 g/mol
Names and Synonyms:
1,1-Dichloropropene
1, 1-Dichloro-1-propylene
NSC 6201
1,1-Dichloro-1-propene
1,1-Dichloropropylene
1,1-Dichloropropene
Propene, 1,1-dichloro-
1-Propene, 1,1-dichloro-
Identifiers:
SMILES:
CC=C(Cl)Cl
InChI:
InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 110.971 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 109.969005488 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 5 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.3253000000000004 | RDKit |
molecular_mass | 110.97 g/mol | Legacy Database |
density | 1.17 g/cm³ | Legacy Database |
cas-boiling-point | 76.5 °C None | Legacy Database |
cas-canonical-smile | ClC(Cl)=CC None | Legacy Database |
cas-density | 1.1675 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=ZAIDIVBQUMFXEC-UHFFFAOYSA-N None | Legacy Database |
cas-name | 1,1-Dichloropropene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 25.462999999999994 | RDKit |