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6-Chloro-2-Methoxy-3-Pyridinecarboxaldehyde
CAS: 95652-81-6 | C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95652-81-6
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
6-Chloro-2-Methoxy-3-Pyridinecarboxaldehyde
3-Pyridinecarboxaldehyde, 6-chloro-2-methoxy-
6-Chloro-2-methoxy-3-pyridinecarboxaldehyde
6-Chloro-3-formyl-2-methoxypyridine
6-Chloro-2-methoxynicotinaldehyde
Identifiers:
SMILES:
COc1nc(Cl)ccc1C=O
InChI:
InChI=1S/C7H6ClNO2/c1-11-7-5(4-10)2-3-6(8)9-7/h2-4H,1H3
Key Properties
Boiling Point
90 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
62-64 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.583 g/mol | RDKit | |
| 171.008706112 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.5560999999999998 | RDKit |
| Molar Refractivity | 41.18650000000002 | RDKit |
