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[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
Names and Synonyms:
[1,1′-Biphenyl]-4-Carbonyl Chloride
[1,1′-Biphenyl]-4-carbonyl chloride
4-Biphenylcarbonyl chloride
4-Phenylbenzoyl chloride
Diphenyl-4-carboxylic acid chloride
p-Phenylbenzoyl chloride
p-Biphenylcarbonyl chloride
4-Biphenylylformyl chloride
4-(Phen-4-yl)benzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C13H9ClO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Key Properties
Melting Point
113 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.67 g/mol | CAS Common Chemistry |
| 216.66700000000003 g/mol | RDKit | |
| 216.034192588 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 62.06150000000003 | RDKit |
