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Phenyl Benzoate
CAS: 93-99-2 | C13H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-99-2
Molecular Formula:
C13H10O2
Molecular Mass:
198.22 g/mol
Names and Synonyms:
Phenyl Benzoate
Benzoic acid, phenyl ester
Phenol, benzoate
Phenyl benzoate
NSC 37086
Phenyl ester benzoic acid
Phenoxy phenyl ketone
Identifiers:
SMILES:
O=C(Oc1ccccc1)c1ccccc1
InChI:
InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
Key Properties
Boiling Point
314 °C
CAS Common Chemistry
Melting Point
71 °C
CAS Common Chemistry
Density
1.28 g/cm³
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 | 198.22 g/mol | CAS Common Chemistry |
| 198.22099999999998 g/mol | RDKit | |
| 198.06807956 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 314 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=FCJSHPDYVMKCHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | Phenyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.905800000000001 | RDKit |
| Molar Refractivity | 57.84250000000003 | RDKit |
