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Molecule
2-Aminobenzyl Alcohol
CAS: 5344-90-1 · C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5344-90-1
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
5344-90-1
SMILES
Nc1ccccc1CO
InChI Key
VYFOAVADNIHPTR-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
Names and Synonyms
- 2-Aminobenzyl Alcohol Synonym
- Benzenemethanol, 2-amino- Synonym
- Benzyl alcohol, o-amino- Synonym
- 2-Aminobenzenemethanol Synonym
- o-Aminobenzylic alcohol Synonym
- o-Aminobenzyl alcohol Synonym
- 2-Aminobenzyl alcohol Synonym
- o-(Hydroxymethyl)aniline Synonym
- 2-(Hydroxymethyl)aniline Synonym
- (2-Aminophenyl)methanol Synonym
- [2-(Hydroxymethyl)phenyl]amine Synonym
- NSC 1173 Synonym
- (o-Aminophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999999 g/mol | RDKit | |
| 123.155 g/mol | RDKit | |
| Boiling Point | 273 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYFOAVADNIHPTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | 2-Aminobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 0.7610999999999999 | RDKit |
| 0.7611 | RDKit | |
| Molar Refractivity | 36.77720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 123.068413908 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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200 ppm
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| 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 = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
