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Molecule
2′-Methyl[1,1′-Biphenyl]-4-Carboxaldehyde
CAS: 108934-21-0 · C14H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108934-21-0
- Molecular Formula
- C14H12O
- Molecular Mass
- 196.25 g/mol
Identifiers
CAS Registry Number
108934-21-0
SMILES
Cc1ccccc1-c1ccc(C=O)cc1
InChI Key
HERVRULEZPWOIG-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h2-10H,1H3
Names and Synonyms
- 2′-Methyl[1,1′-Biphenyl]-4-Carboxaldehyde Synonym
- [1,1′-Biphenyl]-4-carboxaldehyde, 2′-methyl- Synonym
- 2′-Methyl[1,1′-biphenyl]-4-carboxaldehyde Synonym
- 2′-Methyl-1,1′-biphenyl-4-carboxaldehyde Synonym
- 4-Formyl-2′-methylbiphenyl Synonym
- 2′-Methyl-4-biphenylcarboxaldehyde Synonym
- 2′-Methylbiphenyl-4-carbaldehyde Synonym
- 2′-Methyl-[1,1′-biphenyl]-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.25 g/mol | CAS Common Chemistry |
| 196.249 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 |
| 3.4745 | RDKit | |
| Molar Refractivity | 62.002500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 196.088815004 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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| 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.
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MW = 196.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O.
