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Molecule
Phenyl Benzoate
CAS: 93-99-2 · C13H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-99-2
- Molecular Formula
- C13H10O2
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
93-99-2
SMILES
O=C(Oc1ccccc1)c1ccccc1
InChI Key
FCJSHPDYVMKCHI-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
Names and Synonyms
- Phenyl Benzoate Synonym
- Benzoic acid, phenyl ester Synonym
- Phenol, benzoate Synonym
- Phenyl benzoate Synonym
- NSC 37086 Synonym
- Phenyl ester benzoic acid Synonym
- Phenoxy phenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.22099999999998 g/mol | RDKit | |
| 198.221 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 |
| 2.9058 | RDKit | |
| Molar Refractivity | 57.84250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 198.22 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O2.
