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Molecule
6-Chloro-2-Methoxy-3-Pyridinecarboxaldehyde
CAS: 95652-81-6 · C7H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95652-81-6
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
95652-81-6
SMILES
COc1nc(Cl)ccc1C=O
InChI Key
AVBARORPQMEWPR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-11-7-5(4-10)2-3-6(8)9-7/h2-4H,1H3
Names and Synonyms
- 6-Chloro-2-Methoxy-3-Pyridinecarboxaldehyde Systematic Name
- 3-Pyridinecarboxaldehyde, 6-chloro-2-methoxy- Synonym
- 6-Chloro-2-methoxy-3-pyridinecarboxaldehyde Synonym
- 6-Chloro-3-formyl-2-methoxypyridine Synonym
- 6-Chloro-2-methoxynicotinaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.583 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(Cl)N=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-11-7-5(4-10)2-3-6(8)9-7/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AVBARORPQMEWPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-64 °C | CAS Common Chemistry |
| Name | 6-Chloro-2-methoxy-3-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.5560999999999998 | RDKit |
| 1.5561 | RDKit | |
| Molar Refractivity | 41.18650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.008706112 g/mol | RDKit |
| Boiling Point | 90 °C @ 3 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
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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 = 171.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO2.
