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(5,6-Dichloropyridin-3-Yl)Methanol
CAS: 54127-30-9 | C6H5Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54127-30-9
Molecular Formula:
C6H5Cl2NO
Molecular Mass:
178.02 g/mol
Names and Synonyms:
(5,6-Dichloropyridin-3-Yl)Methanol
3-Pyridinemethanol, 5,6-dichloro-
5,6-Dichloro-3-pyridinemethanol
2,3-Dichloro-5-(hydroxymethyl)pyridine
(5,6-Dichloropyridin-3-yl)methanol
2,3-Dichloro-5-pyridinemethanol
Identifiers:
SMILES:
OCc1cnc(Cl)c(Cl)c1
InChI:
InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-2,10H,3H2
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 |
| 178.018 g/mol | RDKit | |
| 176.97481914 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=C(C=C1Cl)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-2,10H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOFUUOULXZPZHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (5,6-Dichloropyridin-3-yl)methanol | 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 |
