Back to Search
[1,1′-Biphenyl]-4-Carboxaldehyde
CAS: 3218-36-8 | C13H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3218-36-8
Molecular Formula:
C13H10O
Molecular Mass:
182.22 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4-Carboxaldehyde
[1,1′-Biphenyl]-4-carboxaldehyde
4-Biphenylcarboxaldehyde
Benzaldehyde, p-phenyl-
p-Biphenylylaldehyde
p-Biphenylcarboxaldehyde
p-Phenylbenzaldehyde
4-Phenylbenzaldehyde
4-Biphenylylcarboxaldehyde
4-Biphenylaldehyde
4-Formylbiphenyl
p-Biphenylaldehyde
Biphenyl-4-carbaldehyde
4-Formyl-1,1′-biphenyl
NSC 46066
[1,1′-Biphenyl]-4-carbaldehyde
Identifiers:
SMILES:
O=Cc1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H
Key Properties
Boiling Point
121 °C
CAS Common Chemistry
Melting Point
60 °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 | 182.22 g/mol | CAS Common Chemistry |
| 182.222 g/mol | RDKit | |
| 182.07316494 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 |
| Molar Refractivity | 57.265500000000024 | RDKit |
