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2,6-Dichloro-4-Pyridinemethanol
CAS: 101990-69-6 | C6H5Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101990-69-6
Molecular Formula:
C6H5Cl2NO
Molecular Mass:
178.02 g/mol
Names and Synonyms:
2,6-Dichloro-4-Pyridinemethanol
4-Pyridinemethanol, 2,6-dichloro-
2,6-Dichloro-4-pyridinemethanol
2,6-Dichloropyrid-4-ylcarbinol
(2,6-Dichloropyridin-4-yl)methanol
2,6-Dichloro-4-(hydroxymethyl)pyridine
(2,6-Dichloro-4-pyridyl)methanol
Identifiers:
SMILES:
OCc1cc(Cl)nc(Cl)c1
InChI:
InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2
Key Properties
Melting Point
133 °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 | 178.02 g/mol | CAS Common Chemistry |
| 178.01800000000003 g/mol | RDKit | |
| 176.97481914 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(Cl)C=C(C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-6(8)9-5/h1-2,10H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YDGJTFCKLFLWFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.8806999999999998 | RDKit |
| Molar Refractivity | 40.179800000000014 | RDKit |
