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Piperonyl Chloride
CAS: 20850-43-5 | C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20850-43-5
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.59 g/mol
Names and Synonyms:
Piperonyl Chloride
1,3-Benzodioxole, 5-(chloromethyl)-
Toluene, α-chloro-3,4-(methylenedioxy)-
5-(Chloromethyl)-1,3-benzodioxole
Piperonyl chloride
3,4-(Methylenedioxy)benzyl chloride
4-Chloromethyl-1,2-methylenedioxybenzene
Benzo[1,3]dioxol-5-ylmethyl chloride
NSC 127686
5-(Chloromethyl)benzodioxole
Identifiers:
SMILES:
ClCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H7ClO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2
Key Properties
Boiling Point
134-135 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
20.5 °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 | 170.59 g/mol | CAS Common Chemistry |
| 170.59499999999994 g/mol | RDKit | |
| 170.013457144 g/mol | RDKit | |
| Boiling Point | 134-135 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DWSUJONSJJTODA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | Piperonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.1540999999999997 | RDKit |
| Molar Refractivity | 42.12200000000002 | RDKit |
