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Molecule
2-Chloro-3-Pyridinemethanol
CAS: 42330-59-6 · C6H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42330-59-6
- Molecular Formula
- C6H6ClNO
- Molecular Mass
- 143.57 g/mol
Identifiers
CAS Registry Number
42330-59-6
SMILES
OCc1cccnc1Cl
InChI Key
HMPDWSBKPCOQDW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClNO/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2
Names and Synonyms
- 2-Chloro-3-Pyridinemethanol Systematic Name
- 3-Pyridinemethanol, 2-chloro- Synonym
- 2-Chloro-3-pyridinemethanol Synonym
- 2-Chloro-3-pyridylmethanol Synonym
- 2-Chloro-3-hydroxymethylpyridine Synonym
- (2-Chloro-3-pyridinyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.57 g/mol | CAS Common Chemistry |
| 143.57299999999998 g/mol | RDKit | |
| 143.573 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=CC=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClNO/c7-6-5(4-9)2-1-3-8-6/h1-3,9H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HMPDWSBKPCOQDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | 2-Chloro-3-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.2272999999999998 | RDKit |
| 1.2273 | RDKit | |
| 1.24 | chempirical lib | |
| Molar Refractivity | 35.1698 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 143.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 143.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6ClNO.
