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4-Hydroxybenzylamine
CAS: 696-60-6 | C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-60-6
Molecular Formula:
C7H9NO
Molecular Weight:
123.15499999999996 g/mol
Names and Synonyms:
4-Hydroxybenzylamine
(4-Hydroxyphenyl)methanamine
[(4-Hydroxyphenyl)methyl]amine
NSC 125720
p-Hydroxybenzenemethanamine
4-Hydroxybenzenemethanamine
p-(Aminomethyl)phenol
p-Hydroxybenzylamine
4-Hydroxybenzylamine
4-(Aminomethyl)phenol
p-Cresol, α-amino-
Phenol, 4-(aminomethyl)-
Identifiers:
SMILES:
NCc1ccc(O)cc1
InChI:
InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15499999999996 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8509 | RDKit |
| molecular_mass | 123.16 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C=C1)CN None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RQJDUEKERVZLLU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 114-115 °C None | Legacy Database |
| cas-name | 4-Hydroxybenzylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.99820000000001 | RDKit |
