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Phenyl Formate
CAS: 1864-94-4 | C7H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1864-94-4
- Molecular Formula
- C7H6O2
- Molecular Mass
- 122.12 g/mol
Identifiers
CAS Registry Number
1864-94-4
SMILES
O=COc1ccccc1
InChI Key
GEOWCLRLLWTHDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H
Names and Synonyms
- Phenyl Formate Common Name
- Formic acid, phenyl ester Synonym
- Phenyl formate Synonym
- Phenoxyformaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999995 g/mol | RDKit | |
| 122.123 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0786 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=GEOWCLRLLWTHDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33-37 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Phenyl formate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2217999999999998 | RDKit |
| 1.2218 | RDKit | |
| Molar Refractivity | 33.134 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.036779432 g/mol | RDKit |
| Boiling Point | 78 °C @ 14 Torr | CAS Common Chemistry |
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
Related
Related molecules
Other compounds with formula C7H6O2.
