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Molecule
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
Identifiers
CAS Registry Number
947-91-1
SMILES
O=CC(c1ccccc1)c1ccccc1
InChI Key
HLLGFGBLKOIZOM-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,14H
Names and Synonyms
- Diphenylacetaldehyde Synonym
- Benzeneacetaldehyde, α-phenyl- Synonym
- Acetaldehyde, diphenyl- Synonym
- α-Phenylbenzeneacetaldehyde Synonym
- Diphenylacetaldehyde Synonym
- 2,2-Diphenylacetaldehyde Synonym
- α,α-Diphenylacetaldehyde Synonym
- 2,2-Diphenylethanal Synonym
- NSC 21645 Synonym
- 2,2-Bisphenyl acetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1160 g/cm3 @ 0 °C | 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 |
| 3.0174 | RDKit | |
| Molar Refractivity | 60.79100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 196.088815004 g/mol | RDKit |
| Boiling Point | 170-175 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 196.25 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O.
