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Molecule
2-Phenoxypropanoyl Chloride
CAS: 122-35-0 · C9H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-35-0
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
122-35-0
SMILES
CC(Oc1ccccc1)C(=O)Cl
InChI Key
BDSSZTXPZHIYHM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3
Names and Synonyms
- 2-Phenoxypropanoyl Chloride Synonym
- Propanoyl chloride, 2-phenoxy- Synonym
- Propionyl chloride, 2-phenoxy- Synonym
- 2-Phenoxypropanoyl chloride Synonym
- 2-Phenoxypropionic acid chloride Synonym
- α-Phenoxypropionyl chloride Synonym
- 2-Phenoxypropionyl chloride Synonym
- NSC 9825 Synonym
- 2-Phenoxypropionoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999996 g/mol | RDKit | |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1865 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(OC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDSSZTXPZHIYHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenoxypropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2193000000000005 | RDKit |
| 2.2193 | RDKit | |
| 2.13 | chempirical lib | |
| Molar Refractivity | 47.392000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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Quick conversion
MW = 184.62 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
