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Molecule
3-Fluoro-2-Pyridinemethanol
CAS: 31181-79-0 · C6H6FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31181-79-0
- Molecular Formula
- C6H6FNO
- Molecular Mass
- 127.12 g/mol
Identifiers
CAS Registry Number
31181-79-0
SMILES
OCc1ncccc1F
InChI Key
FKTCIWBKNWUDAX-UHFFFAOYSA-N
InChI
InChI=1S/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2
Names and Synonyms
- 3-Fluoro-2-Pyridinemethanol Synonym
- 2-Pyridinemethanol, 3-fluoro- Synonym
- 3-Fluoro-2-pyridinemethanol Synonym
- (3-Fluoropyridin-2-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.12 g/mol | CAS Common Chemistry |
| 127.11799999999998 g/mol | RDKit | |
| 127.118 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CN=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FKTCIWBKNWUDAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-2-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 | 0.7130000000000001 | RDKit |
| 0.713 | RDKit | |
| Molar Refractivity | 30.117799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 127.043342032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 127.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6FNO.
