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Molecule
5-Chloro-2-Methoxybenzonitrile
CAS: 55877-79-7 · C8H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55877-79-7
- Molecular Formula
- C8H6ClNO
- Molecular Mass
- 167.60 g/mol
Identifiers
CAS Registry Number
55877-79-7
SMILES
COc1ccc(Cl)cc1C#N
InChI Key
LREABOKKLIVXNA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3
Names and Synonyms
- 5-Chloro-2-Methoxybenzonitrile Synonym
- Benzonitrile, 5-chloro-2-methoxy- Synonym
- o-Anisonitrile, 5-chloro- Synonym
- 5-Chloro-2-methoxybenzonitrile Synonym
- 4-Chloro-2-cyanoanisole Synonym
- 2-Methoxy-5-chlorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.60 g/mol | CAS Common Chemistry |
| 167.595 g/mol | RDKit | |
| 167.592 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC(Cl)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LREABOKKLIVXNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-methoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 2.22028 | RDKit |
| 2.2203 | RDKit | |
| Molar Refractivity | 42.719000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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60
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 167.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO.
