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3-Pyridinemethanol
CAS: 100-55-0 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-55-0
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
100-55-0
SMILES
OCc1cccnc1
InChI Key
MVQVNTPHUGQQHK-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
Names and Synonyms
- 3-Pyridinemethanol Systematic Name
- 3-Pyridinemethanol Synonym
- RO-1-5155 Synonym
- Nicotinic alcohol Synonym
- Nicotinyl alcohol Synonym
- β-Pyridylcarbinol Synonym
- Roniacol Synonym
- β-Pyridinecarbinol Synonym
- 3-Pyridylmethanol Synonym
- Pyridine-3-carbinol Synonym
- 3-Pyridylcarbinol Synonym
- β-Picolyl alcohol Synonym
- 3-(Hydroxymethyl)pyridine Synonym
- Nu-2121 Synonym
- 3-Pyridinylmethanol Synonym
- NSC 526046 Synonym
- 5-(Hydroxymethyl)pyridine Synonym
- 3-Pyridyl carbinal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999999 g/mol | RDKit | |
| 109.128 g/mol | RDKit | |
| Boiling Point | 266 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MVQVNTPHUGQQHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6.5 °C | CAS Common Chemistry |
| Name | 3-Pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.5739 | RDKit |
| Molar Refractivity | 30.159799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 109.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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
Related
Related molecules
Other compounds with formula C6H7NO.
