Back to Search
2-Phenoxypropanoyl Chloride
CAS: 122-35-0 | C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-35-0
Molecular Formula:
C9H9ClO2
Molecular Mass:
184.62 g/mol
Names and Synonyms:
2-Phenoxypropanoyl Chloride
Propanoyl chloride, 2-phenoxy-
Propionyl chloride, 2-phenoxy-
2-Phenoxypropanoyl chloride
2-Phenoxypropionic acid chloride
α-Phenoxypropionyl chloride
2-Phenoxypropionyl chloride
NSC 9825
2-Phenoxypropionoyl chloride
Identifiers:
SMILES:
CC(Oc1ccccc1)C(=O)Cl
InChI:
InChI=1S/C9H9ClO2/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3
Key Properties
Boiling Point
147 °C
CAS Common Chemistry
Density
1.19 g/cm³
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 | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999996 g/mol | RDKit | |
| 184.029107208 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1865 g/cm3 @ Temp: 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 |
| Molar Refractivity | 47.392000000000024 | RDKit |
