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3-Cyanophenol
CAS: 873-62-1 | C7H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-62-1
Molecular Formula:
C7H5NO
Molecular Weight:
119.12299999999996 g/mol
Names and Synonyms:
3-Cyanophenol
NSC 60108
m-Cyanophenol
m-Hydroxybenzonitrile
m-Cyanophenol
3-Cyanophenol
3-Hydroxybenzonitrile
Benzonitrile, m-hydroxy-
Benzonitrile, 3-hydroxy-
Identifiers:
SMILES:
N#Cc1cccc(O)c1
InChI:
InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.12 g/mol | Legacy Database |
| cas-boiling-point | 179-180 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | N#CC=1C=CC=C(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H None | Legacy Database |
| cas-inchi-key | InChIKey=SGHBRHKBCLLVCI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 79-81 °C None | Legacy Database |
| cas-name | 3-Cyanophenol None | Legacy Database |
| LogP | 1.26388 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.12299999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.821799999999996 | RDKit |
