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2-Hydroxybenzonitrile
CAS: 611-20-1 | C7H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-20-1
Molecular Formula:
C7H5NO
Molecular Weight:
119.12299999999996 g/mol
Names and Synonyms:
2-Hydroxybenzonitrile
NSC 53558
Salicylnitrile
2-Cyanophenol
o-Cyanophenol
o-Hydroxybenzonitrile
2-Hydroxybenzonitrile
Salicylonitrile
Benzonitrile, 2-hydroxy-
Identifiers:
SMILES:
N#Cc1ccccc1O
InChI:
InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/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 |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 149 °C None | Legacy Database |
| cas-canonical-smile | N#CC=1C=CC=CC1O None | Legacy Database |
| cas-density | 1.1052 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H None | Legacy Database |
| cas-inchi-key | InChIKey=CHZCERSEMVWNHL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 98 °C None | Legacy Database |
| cas-name | 2-Hydroxybenzonitrile 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 |
