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Molecule
Phenyl Acetate
CAS: 122-79-2 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-79-2
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
122-79-2
SMILES
CC(=O)Oc1ccccc1
InChI Key
IPBVNPXQWQGGJP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Names and Synonyms
- Phenyl Acetate Synonym
- Acetic acid, phenyl ester Synonym
- Phenyl acetate Synonym
- Phenol acetate Synonym
- (Acetyloxy)benzene Synonym
- Acetoxybenzene Synonym
- NSC 27795 Synonym
- 2-Acetoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.073 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenyl_acetate | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPBVNPXQWQGGJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6118999999999999 | RDKit |
| 1.6119 | RDKit | |
| Molar Refractivity | 37.75100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 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 = 136.15 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
