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Diphenylacetaldehyde
CAS: 947-91-1 | C14H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
947-91-1
Molecular Formula:
C14H12O
Molecular Mass:
196.25 g/mol
Names and Synonyms:
Diphenylacetaldehyde
Benzeneacetaldehyde, α-phenyl-
Acetaldehyde, diphenyl-
α-Phenylbenzeneacetaldehyde
Diphenylacetaldehyde
2,2-Diphenylacetaldehyde
α,α-Diphenylacetaldehyde
2,2-Diphenylethanal
NSC 21645
2,2-Bisphenyl acetaldehyde
Identifiers:
SMILES:
O=CC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H12O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H
Key Properties
Boiling Point
170-175 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
50 °C
CAS Common Chemistry
Density
1.12 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 | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| 196.088815004 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1160 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 170-175 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H | CAS Common Chemistry |
| InChI Key | InChIKey=HLLGFGBLKOIZOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | Diphenylacetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.017400000000001 | RDKit |
| Molar Refractivity | 60.79100000000003 | RDKit |
