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Molecule
[1,1′-Biphenyl]-4-Carboxaldehyde
CAS: 3218-36-8 · C13H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3218-36-8
- Molecular Formula
- C13H10O
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
3218-36-8
SMILES
O=Cc1ccc(-c2ccccc2)cc1
InChI Key
ISDBWOPVZKNQDW-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H
Names and Synonyms
- [1,1′-Biphenyl]-4-Carboxaldehyde Systematic Name
- [1,1′-Biphenyl]-4-carboxaldehyde Synonym
- 4-Biphenylcarboxaldehyde Synonym
- Benzaldehyde, p-phenyl- Synonym
- p-Biphenylylaldehyde Synonym
- p-Biphenylcarboxaldehyde Synonym
- p-Phenylbenzaldehyde Synonym
- 4-Phenylbenzaldehyde Synonym
- 4-Biphenylylcarboxaldehyde Synonym
- 4-Biphenylaldehyde Synonym
- 4-Formylbiphenyl Synonym
- p-Biphenylaldehyde Synonym
- Biphenyl-4-carbaldehyde Synonym
- 4-Formyl-1,1′-biphenyl Synonym
- NSC 46066 Synonym
- [1,1′-Biphenyl]-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.222 g/mol | RDKit | |
| Boiling Point | 121 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=ISDBWOPVZKNQDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.166100000000001 | RDKit |
| 3.1661 | RDKit | |
| Molar Refractivity | 57.265500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
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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MW = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O.
