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3,5-Dihydroxybenzonitrile
CAS: 19179-36-3 | C7H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19179-36-3
Molecular Formula:
C7H5NO2
Molecular Weight:
135.12199999999999 g/mol
Names and Synonyms:
3,5-Dihydroxybenzonitrile
5-Cyanoresorcinol
3,5-Dihydroxybenzonitrile
α-Resorcylonitrile
Benzonitrile, 3,5-dihydroxy-
Identifiers:
SMILES:
N#Cc1cc(O)cc(O)c1
InChI:
InChI=1S/C7H5NO2/c8-4-5-1-6(9)3-7(10)2-5/h1-3,9-10H
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 | 135.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.0320284 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 | 2 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 | 64.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9694799999999999 | RDKit |
| molecular_mass | 135.12 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=C(O)C=C(O)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5NO2/c8-4-5-1-6(9)3-7(10)2-5/h1-3,9-10H None | Legacy Database |
| cas-inchi-key | InChIKey=ABHOEQJNEOMTEK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,5-Dihydroxybenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.4866 | RDKit |
