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Molecule
2-Chloro-1,3,2-Benzodioxaphosphole
CAS: 1641-40-3 · C6H4ClO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1641-40-3
- Molecular Formula
- C6H4ClO2P
- Molecular Mass
- 174.52 g/mol
Identifiers
CAS Registry Number
1641-40-3
SMILES
ClP1Oc2ccccc2O1
InChI Key
YUJYEGDMJZHLMY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClO2P/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H
Names and Synonyms
- 2-Chloro-1,3,2-Benzodioxaphosphole Systematic Name
- 1,3,2-Benzodioxaphosphole, 2-chloro- Synonym
- Phosphorochloridous acid, cyclic o-phenylene ester Synonym
- o-Phenylene phosphorochloridite Synonym
- Pyrocatechol, cyclic phosphorochloridite Synonym
- 2-Chloro-1,3,2-benzodioxaphosphole Synonym
- o-Phenylene phosphorochloridite ((C6H4O2)ClP) Synonym
- 1,2-Phenylene phosphorochloridite ((C6H4O2)ClP) Synonym
- Cyclic o-phenylene phosphorochloridite Synonym
- o-Phenylene chlorophosphite Synonym
- Pyrocatechol phosphoryl chloride Synonym
- 2-Chloro-1,3,2-benzodioxaphospholane Synonym
- Chloro(1,2-phenylenedioxy)phosphine Synonym
- Phosphorochloridous acid orthophenylene ester Synonym
- 2-Chloro-4,5-benzo-1,3,2-dioxaphospholane Synonym
- 1,2-Phenylene phosphorochloridite Synonym
- 2-Chloro-2H-1,3,2-benzodioxaphosphole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.52 g/mol | CAS Common Chemistry |
| 174.523 g/mol | RDKit | |
| Canonical SMILES | ClP1OC=2C=CC=CC2O1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClO2P/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YUJYEGDMJZHLMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 2-Chloro-1,3,2-benzodioxaphosphole | 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 | 2.9235000000000007 | RDKit |
| 2.9235 | RDKit | |
| Molar Refractivity | 40.47100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.963743678 g/mol | RDKit |
| Boiling Point | 80 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 174.52 g/mol. Edit any field — others recompute live.
