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Molecule
2-Furanmethanol, 5-[(Dimethylamino)Methyl]-, Hydrochloride (1:1)
CAS: 81074-81-9 · C8H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81074-81-9
- Molecular Formula
- C8H14ClNO2
- Molecular Mass
- 191.66 g/mol
Identifiers
CAS Registry Number
81074-81-9
SMILES
CN(C)Cc1ccc(CO)o1.Cl
InChI Key
UDLQUVLALYCAMJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO2.ClH/c1-9(2)5-7-3-4-8(6-10)11-7;/h3-4,10H,5-6H2,1-2H3;1H
Names and Synonyms
- 2-Furanmethanol, 5-[(Dimethylamino)Methyl]-, Hydrochloride (1:1) Synonym
- 2-Furanmethanol, 5-[(dimethylamino)methyl]-, hydrochloride (1:1) Synonym
- 2-Furanmethanol, 5-[(dimethylamino)methyl]-, hydrochloride Synonym
- 5-(Dimethylaminomethyl)-2-furanmethanol hydrochloride Synonym
- 5-(Dimethylaminomethyl)furfuryl alcohol hydrochloride Synonym
- [5-[(Dimethylamino)methyl]furan-2-yl]methanol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.66 g/mol | CAS Common Chemistry |
| 191.658 g/mol | RDKit | |
| 191.655 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCC=1OC(=CC1)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO2.ClH/c1-9(2)5-7-3-4-8(6-10)11-7;/h3-4,10H,5-6H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UDLQUVLALYCAMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | CAS Common Chemistry |
| Name | 2-Furanmethanol, 5-[(dimethylamino)methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.61 Ų | RDKit |
| LogP | 1.2553 | RDKit |
| Molar Refractivity | 49.26980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 191.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 191.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14ClNO2.
