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3′,5′-Dichloro[1,1′-Biphenyl]-4-Carboxaldehyde
CAS: 221018-04-8 | C13H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
221018-04-8
Molecular Formula:
C13H8Cl2O
Molecular Mass:
251.11 g/mol
Names and Synonyms:
3′,5′-Dichloro[1,1′-Biphenyl]-4-Carboxaldehyde
[1,1′-Biphenyl]-4-carboxaldehyde, 3′,5′-dichloro-
3′,5′-Dichloro[1,1′-biphenyl]-4-carboxaldehyde
3′,5′-Dichloro-1,1′-biphenyl-4-carboxaldehyde
3′,5′-Dichloro-4-formylbiphenyl
3′,5′-Dichlorobiphenyl-4-carboxaldehyde
Identifiers:
SMILES:
O=Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChI:
InChI=1S/C13H8Cl2O/c14-12-5-11(6-13(15)7-12)10-3-1-9(8-16)2-4-10/h1-8H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 251.11 g/mol | CAS Common Chemistry |
| 251.112 g/mol | RDKit | |
| 249.995220236 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC(=CC1)C2=CC(Cl)=CC(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Cl2O/c14-12-5-11(6-13(15)7-12)10-3-1-9(8-16)2-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YEFGGURFOJFIMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′,5′-Dichloro[1,1′-biphenyl]-4-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 | 4.472900000000002 | RDKit |
| Molar Refractivity | 67.28550000000001 | RDKit |
