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Molecule
Dichlorophenylphosphine
CAS: 644-97-3 · C6H5Cl2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 644-97-3
- Molecular Formula
- C6H5Cl2P
- Molecular Mass
- 178.99 g/mol
Identifiers
CAS Registry Number
644-97-3
SMILES
ClP(Cl)c1ccccc1
InChI Key
IMDXZWRLUZPMDH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2P/c7-9(8)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Dichlorophenylphosphine Synonym
- Phosphonous dichloride, P-phenyl- Synonym
- Phosphonous dichloride, phenyl- Synonym
- P-Phenylphosphonous dichloride Synonym
- Dichlorophenylphosphine Synonym
- Phenyldichlorophosphine Synonym
- Phenylphosphonous dichloride Synonym
- Phenylphosphine dichloride Synonym
- Phosphine, dichlorophenyl- Synonym
- Phenyl phosphorus dichloride Synonym
- Phenylphosphonous acid dichloride Synonym
- Phenylphosphinous dichloride Synonym
- NSC 66478 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.99 g/mol | CAS Common Chemistry |
| 178.98600000000002 g/mol | RDKit | |
| 178.986 g/mol | RDKit | |
| 178.98 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.356 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlorophenylphosphine | CAS Common Chemistry |
| Canonical SMILES | ClP(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2P/c7-9(8)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=IMDXZWRLUZPMDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51 °C | CAS Common Chemistry |
| Name | Dichlorophenylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.101400000000001 | RDKit |
| 3.1014 | RDKit | |
| 2.82 | chempirical lib | |
| Molar Refractivity | 44.70200000000001 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.95059215 g/mol | RDKit |
| Boiling Point | 99-101 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 178.99 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
