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Molecule
3′,4′-Dimethyl[1,1′-Biphenyl]-3-Carboxaldehyde
CAS: 343604-07-9 · C15H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 343604-07-9
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
343604-07-9
SMILES
Cc1ccc(-c2cccc(C=O)c2)cc1C
InChI Key
XBVSMPXCQQMBOG-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O/c1-11-6-7-15(8-12(11)2)14-5-3-4-13(9-14)10-16/h3-10H,1-2H3
Names and Synonyms
- 3′,4′-Dimethyl[1,1′-Biphenyl]-3-Carboxaldehyde Synonym
- [1,1′-Biphenyl]-3-carboxaldehyde, 3′,4′-dimethyl- Synonym
- 3′,4′-Dimethyl[1,1′-biphenyl]-3-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.276 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=C(C1)C=2C=CC(=C(C2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c1-11-6-7-15(8-12(11)2)14-5-3-4-13(9-14)10-16/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBVSMPXCQQMBOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′,4′-Dimethyl[1,1′-biphenyl]-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.7829400000000026 | RDKit |
| 3.7829 | RDKit | |
| Molar Refractivity | 66.73950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 210.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O.
