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Molecule
[1,1′-Biphenyl]-3-Carboxaldehyde
CAS: 1204-60-0 · C13H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1204-60-0
- Molecular Formula
- C13H10O
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
1204-60-0
SMILES
O=Cc1cccc(-c2ccccc2)c1
InChI Key
KFKSIUOALVIACE-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H
Names and Synonyms
- [1,1′-Biphenyl]-3-Carboxaldehyde Synonym
- [1,1′-Biphenyl]-3-carboxaldehyde Synonym
- 3-Biphenylcarboxaldehyde Synonym
- 3-Phenylbenzaldehyde Synonym
- 3-Formylbiphenyl Synonym
- m-Formylphenyl benzene Synonym
- Biphenyl-3-carbaldehyde Synonym
- 3-Formyl-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.222 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=KFKSIUOALVIACE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.166100000000001 | RDKit |
| 3.1661 | RDKit | |
| Molar Refractivity | 57.265500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.07316494 g/mol | RDKit |
| Boiling Point | 187-188 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O.
