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3-Nitrophenol
CAS: 554-84-7 | C6H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
554-84-7
Molecular Formula:
C6H5NO3
Molecular Weight:
139.10999999999999 g/mol
Names and Synonyms:
3-Nitrophenol
NSC 1551
1-Hydroxy-3-nitrobenzene
3-Hydroxynitrobenzene
m-Hydroxynitrobenzene
m-Nitrophenol
3-Nitrophenol
Phenol, m-nitro-
Phenol, 3-nitro-
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(O)c1
InChI:
InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.10999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.02694302 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3004 | RDKit |
| molecular_mass | 139.11 g/mol | Legacy Database |
| density | 1.28 g/cm³ | Legacy Database |
| cas-boiling-point | 194 °C @ Press: 70 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=1C=CC=C(O)C1 None | Legacy Database |
| cas-density | 1.2797 g/cm3 @ Temp: 100 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H None | Legacy Database |
| cas-inchi-key | InChIKey=RTZZCYNQPHTPPL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 97 °C None | Legacy Database |
| cas-name | 3-Nitrophenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.76120000000001 | RDKit |
