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2′-Methyl[1,1′-Biphenyl]-4-Carboxaldehyde
CAS: 108934-21-0 | C14H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108934-21-0
Molecular Formula:
C14H12O
Molecular Mass:
196.25 g/mol
Names and Synonyms:
2′-Methyl[1,1′-Biphenyl]-4-Carboxaldehyde
[1,1′-Biphenyl]-4-carboxaldehyde, 2′-methyl-
2′-Methyl[1,1′-biphenyl]-4-carboxaldehyde
2′-Methyl-1,1′-biphenyl-4-carboxaldehyde
4-Formyl-2′-methylbiphenyl
2′-Methyl-4-biphenylcarboxaldehyde
2′-Methylbiphenyl-4-carbaldehyde
2′-Methyl-[1,1′-biphenyl]-4-carbaldehyde
Identifiers:
SMILES:
Cc1ccccc1-c1ccc(C=O)cc1
InChI:
InChI=1S/C14H12O/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h2-10H,1H3
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 | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| 196.088815004 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)C=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HERVRULEZPWOIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′-Methyl[1,1′-biphenyl]-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.474520000000002 | RDKit |
| Molar Refractivity | 62.002500000000026 | RDKit |
