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Molecule
Piperonyl Chloride
CAS: 20850-43-5 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20850-43-5
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.59 g/mol
Identifiers
CAS Registry Number
20850-43-5
SMILES
ClCc1ccc2c(c1)OCO2
InChI Key
DWSUJONSJJTODA-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2
Names and Synonyms
- Piperonyl Chloride Synonym
- 1,3-Benzodioxole, 5-(chloromethyl)- Synonym
- Toluene, α-chloro-3,4-(methylenedioxy)- Synonym
- 5-(Chloromethyl)-1,3-benzodioxole Synonym
- Piperonyl chloride Synonym
- 3,4-(Methylenedioxy)benzyl chloride Synonym
- 4-Chloromethyl-1,2-methylenedioxybenzene Synonym
- Benzo[1,3]dioxol-5-ylmethyl chloride Synonym
- NSC 127686 Synonym
- 5-(Chloromethyl)benzodioxole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.59 g/mol | CAS Common Chemistry |
| 170.59499999999994 g/mol | RDKit | |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| 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 |
| 2.1541 | RDKit | |
| Molar Refractivity | 42.12200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 170.013457144 g/mol | RDKit |
| Boiling Point | 134-135 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 170.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
