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Molecule
3-Chloro-5-Hydroxybenzonitrile
CAS: 473923-97-6 · C7H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 473923-97-6
- Molecular Formula
- C7H4ClNO
- Molecular Mass
- 153.57 g/mol
Identifiers
CAS Registry Number
473923-97-6
SMILES
N#Cc1cc(O)cc(Cl)c1
InChI Key
GHYUOOZZOMUNSY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO/c8-6-1-5(4-9)2-7(10)3-6/h1-3,10H
Names and Synonyms
- 3-Chloro-5-Hydroxybenzonitrile Synonym
- Benzonitrile, 3-chloro-5-hydroxy- Synonym
- 3-Chloro-5-hydroxybenzonitrile Synonym
- 3-Chloro-5-cyanophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.57 g/mol | CAS Common Chemistry |
| 153.56799999999998 g/mol | RDKit | |
| 153.568 g/mol | RDKit | |
| 153.565 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(Cl)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO/c8-6-1-5(4-9)2-7(10)3-6/h1-3,10H | CAS Common Chemistry |
| InChI Key | InChIKey=GHYUOOZZOMUNSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | 3-Chloro-5-hydroxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9172799999999999 | RDKit |
| 1.9173 | RDKit | |
| Molar Refractivity | 37.83180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.998141428 g/mol | RDKit |
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 = 153.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO.
