Back to Search
Phenylacetyl Chloride
CAS: 103-80-0 | C8H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-80-0
Molecular Formula:
C8H7ClO
Molecular Weight:
154.596 g/mol
Names and Synonyms:
Phenylacetyl Chloride
Benzeneacetyl chloride
Acetyl chloride, phenyl-
Phenylacetyl chloride
Phenacetyl chloride
Phenylacetic acid chloride
α-Phenylacetyl chloride
Phenylacetic chloride
2-Phenylacetyl chloride
2-Phenylethanoyl chloride
2-Phenylacetic acid chloride
Identifiers:
SMILES:
O=C(Cl)Cc1ccccc1
InChI:
InChI=1S/C8H7ClO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.60 g/mol | Legacy Database |
| cas-boiling-point | 170 °C | Legacy Database | |
| cas-canonical-smile | O=C(Cl)CC=1C=CC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H7ClO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2 | Legacy Database | |
| cas-inchi-key | InChIKey=VMZCDNSFRSVYKQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 264-266 °C @ Solvent: Dimethylformamide | Legacy Database | |
| cas-name | Phenylacetyl chloride | Legacy Database | |
| LogP | 1.9945 | RDKit | |
| Molecular | Molecular Weight | 154.596 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.018542524 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 41.00600000000002 | RDKit |
