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Molecule
Benzoic Acid, 4-Chlorophenyl Ester
CAS: 2005-08-5 · C13H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2005-08-5
- Molecular Formula
- C13H9ClO2
- Molecular Mass
- 232.67 g/mol
Identifiers
CAS Registry Number
2005-08-5
SMILES
O=C(Oc1ccc(Cl)cc1)c1ccccc1
InChI Key
JKSIXXOEIXUYFW-UHFFFAOYSA-N
InChI
InChI=1S/C13H9ClO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- Benzoic Acid, 4-Chlorophenyl Ester Systematic Name
- Benzoic acid, 4-chlorophenyl ester Synonym
- Benzoic acid, p-chlorophenyl ester Synonym
- Phenol, p-chloro-, benzoate Synonym
- p-Chlorophenol benzoate Synonym
- p-Chlorophenyl benzoate Synonym
- 4-Chlorophenyl benzoate Synonym
- NSC 406605 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.67 g/mol | CAS Common Chemistry |
| 232.66600000000003 g/mol | RDKit | |
| 232.666 g/mol | RDKit | |
| 232.663 g/mol | chempirical lib | |
| 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 |
| 3.5592 | RDKit | |
| Molar Refractivity | 62.85250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| 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 = 232.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9ClO2.
