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4-Aminobenzyl Alcohol
CAS: 623-04-1 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-04-1
Molecular Formula:
C7H9NO
Molecular Weight:
123.15499999999999 g/mol
Names and Synonyms:
4-Aminobenzyl Alcohol
Benzenemethanol, 4-amino-
Benzyl alcohol, p-amino-
4-Aminobenzenemethanol
p-Aminobenzyl alcohol
4-Aminobenzyl alcohol
4-(Hydroxymethyl)aniline
(4-Aminophenyl)methanol
(p-Aminophenyl)methanol
1-(p-Aminophenyl)methanol
4-Hydroxymethylphenylamine
Identifiers:
SMILES:
Nc1ccc(CO)cc1
InChI:
InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.16 g/mol | Legacy Database |
| cas-canonical-smile | OCC1=CC=C(N)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AXKGIPZJYUNAIW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 63-64 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 4-Aminobenzyl alcohol None | Legacy Database |
| LogP | 0.7611000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.77720000000001 | RDKit |
