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Benzoic Acid, 4-Chlorophenyl Ester
CAS: 2005-08-5 | C13H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2005-08-5
Molecular Formula:
C13H9ClO2
Molecular Mass:
232.67 g/mol
Names and Synonyms:
Benzoic Acid, 4-Chlorophenyl Ester
Benzoic acid, 4-chlorophenyl ester
Benzoic acid, p-chlorophenyl ester
Phenol, p-chloro-, benzoate
p-Chlorophenol benzoate
p-Chlorophenyl benzoate
4-Chlorophenyl benzoate
NSC 406605
Identifiers:
SMILES:
O=C(Oc1ccc(Cl)cc1)c1ccccc1
InChI:
InChI=1S/C13H9ClO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
Key Properties
Melting Point
87-87.5 °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 | 232.67 g/mol | CAS Common Chemistry |
| 232.66600000000003 g/mol | RDKit | |
| 232.029107208 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(Cl)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=JKSIXXOEIXUYFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-87.5 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-chlorophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.5592000000000015 | RDKit |
| Molar Refractivity | 62.85250000000003 | RDKit |
