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Molecule
5-Chloro-1,3-Benzodioxole
CAS: 7228-38-8 · C7H5ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7228-38-8
- Molecular Formula
- C7H5ClO2
- Molecular Mass
- 156.57 g/mol
Identifiers
CAS Registry Number
7228-38-8
SMILES
Clc1ccc2c(c1)OCO2
InChI Key
ODQPZHOXLYATLC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
Names and Synonyms
- 5-Chloro-1,3-Benzodioxole Synonym
- 1,3-Benzodioxole, 5-chloro- Synonym
- Benzene, 4-chloro-1,2-(methylenedioxy)- Synonym
- 5-Chloro-1,3-benzodioxole Synonym
- 1-Chloro-3,4-methylenedioxybenzene Synonym
- NSC 400867 Synonym
- 4-Chloro-1,2-methylenedioxybenzene Synonym
- 6-Chloro-1,3-benzodioxole Synonym
- 5-Chlorobenzo[d][1,3]dioxole Synonym
- 3,4-Methylenedioxyphenyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.57 g/mol | CAS Common Chemistry |
| 156.56799999999996 g/mol | RDKit | |
| 156.568 g/mol | RDKit | |
| 156.565 g/mol | chempirical lib | |
| Boiling Point | 65-69 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ODQPZHOXLYATLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-1,3-benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.0686999999999998 | RDKit |
| 2.0687 | RDKit | |
| Molar Refractivity | 37.57500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 155.99780708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 156.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO2.
