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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 Mass:
154.60 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
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Melting Point
264-266 °C @ Solvent: Dimethylformamide
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 | 154.60 g/mol | CAS Common Chemistry |
| 154.596 g/mol | RDKit | |
| 154.018542524 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VMZCDNSFRSVYKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264-266 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | Phenylacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9945 | RDKit |
| Molar Refractivity | 41.00600000000002 | RDKit |
