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Molecule
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
Identifiers
CAS Registry Number
221018-04-8
SMILES
O=Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChI Key
YEFGGURFOJFIMZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H8Cl2O/c14-12-5-11(6-13(15)7-12)10-3-1-9(8-16)2-4-10/h1-8H
Names and Synonyms
- 3′,5′-Dichloro[1,1′-Biphenyl]-4-Carboxaldehyde Systematic Name
- [1,1′-Biphenyl]-4-carboxaldehyde, 3′,5′-dichloro- Synonym
- 3′,5′-Dichloro[1,1′-biphenyl]-4-carboxaldehyde Synonym
- 3′,5′-Dichloro-1,1′-biphenyl-4-carboxaldehyde Synonym
- 3′,5′-Dichloro-4-formylbiphenyl Synonym
- 3′,5′-Dichlorobiphenyl-4-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.11 g/mol | CAS Common Chemistry |
| 251.112 g/mol | RDKit | |
| 251.106 g/mol | chempirical lib | |
| 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 |
| 4.4729 | RDKit | |
| Molar Refractivity | 67.28550000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.995220236 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
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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 = 251.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H8Cl2O.
