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Molecule
[1,1′-Biphenyl]-4-Carbonyl Chloride
CAS: 14002-51-8 · C13H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14002-51-8
- Molecular Formula
- C13H9ClO
- Molecular Mass
- 216.67 g/mol
Identifiers
CAS Registry Number
14002-51-8
SMILES
O=C(Cl)c1ccc(-c2ccccc2)cc1
InChI Key
JPVUWCPKMYXOKW-UHFFFAOYSA-N
InChI
InChI=1S/C13H9ClO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- [1,1′-Biphenyl]-4-Carbonyl Chloride Systematic Name
- [1,1′-Biphenyl]-4-carbonyl chloride Synonym
- 4-Biphenylcarbonyl chloride Synonym
- 4-Phenylbenzoyl chloride Synonym
- Diphenyl-4-carboxylic acid chloride Synonym
- p-Phenylbenzoyl chloride Synonym
- p-Biphenylcarbonyl chloride Synonym
- 4-Biphenylylformyl chloride Synonym
- 4-(Phen-4-yl)benzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.67 g/mol | CAS Common Chemistry |
| 216.66700000000003 g/mol | RDKit | |
| 216.667 g/mol | RDKit | |
| 216.664 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=JPVUWCPKMYXOKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-carbonyl chloride | 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 | 3.7326000000000015 | RDKit |
| 3.7326 | RDKit | |
| Molar Refractivity | 62.06150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 216.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9ClO.
