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Molecule
[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
Identifiers
CAS Registry Number
66-98-8
SMILES
O=Cc1ccc(-c2ccc(C=O)cc2)cc1
InChI Key
FEHLIYXNTWAEBQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-10H
Names and Synonyms
- [1,1′-Biphenyl]-4,4′-Dicarboxaldehyde Synonym
- [1,1′-Biphenyl]-4,4′-dicarboxaldehyde Synonym
- 4,4′-Biphenyldicarboxaldehyde Synonym
- Biphenyl-4,4′-dialdehyde Synonym
- 4,4′-Diformylbiphenyl Synonym
- p,p′-Diformylbiphenyl Synonym
- 4,4′-Diformyl-1,1′-biphenyl Synonym
- 4,4′-Bisformylbiphenyl Synonym
- 4,4′-Diformyldiphenyl Synonym
- 4,4′-Biphenyl dicarboxyaldehyde Synonym
- [1,1′-Biphenyl]-4,4′-dicarbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.232 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 |
| 2.9786 | RDKit | |
| Molar Refractivity | 62.65300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 210.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O2.
