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Diphenylacetyl Chloride
CAS: 1871-76-7 | C14H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1871-76-7
Molecular Formula:
C14H11ClO
Molecular Mass:
230.69 g/mol
Names and Synonyms:
Diphenylacetyl Chloride
Benzeneacetyl chloride, α-phenyl-
Acetyl chloride, diphenyl-
α-Phenylbenzeneacetyl chloride
Diphenylacetic acid chloride
Diphenylacetyl chloride
α,α-Diphenylacetyl chloride
2,2-Diphenylacetyl chloride
NSC 120906
Identifiers:
SMILES:
O=C(Cl)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
Key Properties
Boiling Point
175-176 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
56.5 °C
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 | 230.69 g/mol | CAS Common Chemistry |
| 230.69400000000002 g/mol | RDKit | |
| 230.049842652 g/mol | RDKit | |
| Boiling Point | 175-176 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H | CAS Common Chemistry |
| InChI Key | InChIKey=MSYLETHDEIJMAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | Diphenylacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.5839000000000016 | RDKit |
| Molar Refractivity | 65.58700000000003 | RDKit |
