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Molecule
3-Cyanophenol
CAS: 873-62-1 · C7H5NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873-62-1
- Molecular Formula
- C7H5NO
- Molecular Mass
- 119.12 g/mol
Identifiers
CAS Registry Number
873-62-1
SMILES
N#Cc1cccc(O)c1
InChI Key
SGHBRHKBCLLVCI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
Names and Synonyms
- 3-Cyanophenol Systematic Name
- Benzonitrile, 3-hydroxy- Synonym
- Benzonitrile, m-hydroxy- Synonym
- 3-Hydroxybenzonitrile Synonym
- 3-Cyanophenol Synonym
- m-Cyanophenol Synonym
- m-Hydroxybenzonitrile Synonym
- m-Cyanophenol Synonym
- NSC 60108 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N#CC=1C=CC=C(O)C1 | CAS Common Chemistry |
| Molecular Mass | 119.12 g/mol | CAS Common Chemistry |
| 119.12299999999996 g/mol | RDKit | |
| 119.123 g/mol | RDKit | |
| InChI | InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H | CAS Common Chemistry |
| InChI Key | InChIKey=SGHBRHKBCLLVCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C | CAS Common Chemistry |
| Name | 3-Cyanophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | 1.26388 | RDKit |
| 1.2639 | RDKit | |
| Molar Refractivity | 32.821799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.03711378 g/mol | RDKit |
| Boiling Point | 179-180 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 119.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO.
