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Molecule
Phenol, 4-Amino-, 1-Acetate
CAS: 13871-68-6 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13871-68-6
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
13871-68-6
SMILES
CC(=O)Oc1ccc(N)cc1
InChI Key
QVJWBJWRAPJXNM-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3
Names and Synonyms
- Phenol, 4-Amino-, 1-Acetate Synonym
- Phenol, 4-amino-, 1-acetate Synonym
- Phenol, p-amino-, acetate (ester) Synonym
- Phenol, 4-amino-, acetate (ester) Synonym
- Phenol, p-amino-, acetate Synonym
- p-Aminophenyl acetate Synonym
- p-Acetoxyaniline Synonym
- 4-Aminophenyl acetate Synonym
- 4-Acetoxyaniline Synonym
- Acetic acid 4-aminophenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16500000000002 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(N)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QVJWBJWRAPJXNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | Phenol, 4-amino-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.1941 | RDKit |
| Molar Refractivity | 42.16340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 173-174 °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
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
