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[1,1′-Biphenyl]-4,4′-Dicarboxaldehyde
CAS: 66-98-8 | C14H10O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
66-98-8
Molecular Formula:
C14H10O2
Molecular Mass:
210.23 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4,4′-Dicarboxaldehyde
[1,1′-Biphenyl]-4,4′-dicarboxaldehyde
4,4′-Biphenyldicarboxaldehyde
Biphenyl-4,4′-dialdehyde
4,4′-Diformylbiphenyl
p,p′-Diformylbiphenyl
4,4′-Diformyl-1,1′-biphenyl
4,4′-Bisformylbiphenyl
4,4′-Diformyldiphenyl
4,4′-Biphenyl dicarboxyaldehyde
[1,1′-Biphenyl]-4,4′-dicarbaldehyde
Identifiers:
SMILES:
O=Cc1ccc(-c2ccc(C=O)cc2)cc1
InChI:
InChI=1S/C14H10O2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-10H
Key Properties
Melting Point
211-212 °C @ Solvent: Ethanol
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 | 210.23 g/mol | CAS Common Chemistry |
| 210.232 g/mol | RDKit | |
| 210.06807956 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC(=CC1)C2=CC=C(C=O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=FEHLIYXNTWAEBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4,4′-dicarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.978600000000001 | RDKit |
| Molar Refractivity | 62.65300000000002 | RDKit |
