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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
Names and Synonyms:
2-Chloro-1,3,2-Benzodioxaphosphole
1,3,2-Benzodioxaphosphole, 2-chloro-
Phosphorochloridous acid, cyclic o-phenylene ester
o-Phenylene phosphorochloridite
Pyrocatechol, cyclic phosphorochloridite
2-Chloro-1,3,2-benzodioxaphosphole
o-Phenylene phosphorochloridite ((C6H4O2)ClP)
1,2-Phenylene phosphorochloridite ((C6H4O2)ClP)
Cyclic o-phenylene phosphorochloridite
o-Phenylene chlorophosphite
Pyrocatechol phosphoryl chloride
2-Chloro-1,3,2-benzodioxaphospholane
Chloro(1,2-phenylenedioxy)phosphine
Phosphorochloridous acid orthophenylene ester
2-Chloro-4,5-benzo-1,3,2-dioxaphospholane
1,2-Phenylene phosphorochloridite
2-Chloro-2H-1,3,2-benzodioxaphosphole
Identifiers:
SMILES:
ClP1Oc2ccccc2O1
InChI:
InChI=1S/C6H4ClO2P/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H
Key Properties
Boiling Point
80 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
30 °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 | 174.52 g/mol | CAS Common Chemistry |
| 174.523 g/mol | RDKit | |
| 173.963743678 g/mol | RDKit | |
| Boiling Point | 80 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 40.47100000000002 | RDKit |
