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Molecule
3,4-Dihydroxybenzonitrile
CAS: 17345-61-8 · C7H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17345-61-8
- Molecular Formula
- C7H5NO2
- Molecular Mass
- 135.12 g/mol
Identifiers
CAS Registry Number
17345-61-8
SMILES
N#Cc1ccc(O)c(O)c1
InChI Key
NUWHYWYSMAPBHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H
Names and Synonyms
- 3,4-Dihydroxybenzonitrile Synonym
- Benzonitrile, 3,4-dihydroxy- Synonym
- Protocatechunitrile Synonym
- 3,4-Dihydroxybenzonitrile Synonym
- 4-Cyanopyrocatechol Synonym
- 4-Cyano-1,2-dihydroxybenzene Synonym
- 4-Cyanobenzene-1,2-diol Synonym
- 4-Cyanocatechol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.12 g/mol | CAS Common Chemistry |
| 135.12199999999999 g/mol | RDKit | |
| 135.122 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=NUWHYWYSMAPBHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dihydroxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.25 Ų | RDKit |
| LogP | 0.9694799999999999 | RDKit |
| 0.9695 | RDKit | |
| Molar Refractivity | 34.4866 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 135.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO2.
