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Molecule
(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
Identifiers
CAS Registry Number
54127-30-9
SMILES
OCc1cnc(Cl)c(Cl)c1
InChI Key
ZOFUUOULXZPZHP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-2,10H,3H2
Names and Synonyms
- (5,6-Dichloropyridin-3-Yl)Methanol Systematic Name
- 3-Pyridinemethanol, 5,6-dichloro- Synonym
- 5,6-Dichloro-3-pyridinemethanol Synonym
- 2,3-Dichloro-5-(hydroxymethyl)pyridine Synonym
- (5,6-Dichloropyridin-3-yl)methanol Synonym
- 2,3-Dichloro-5-pyridinemethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.02 g/mol | CAS Common Chemistry |
| 178.018 g/mol | RDKit | |
| 178.012 g/mol | chempirical lib | |
| 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.8806999999999998 | RDKit |
| 1.8807 | RDKit | |
| 1.81 | chempirical lib | |
| Molar Refractivity | 40.179800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 176.97481914 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
External Resources
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MW = 178.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Cl2NO.
