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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 Mass:
123.16 g/mol
Names and Synonyms:
4-Hydroxybenzylamine
Phenol, 4-(aminomethyl)-
p-Cresol, α-amino-
4-(Aminomethyl)phenol
4-Hydroxybenzylamine
p-Hydroxybenzylamine
p-(Aminomethyl)phenol
4-Hydroxybenzenemethanamine
p-Hydroxybenzenemethanamine
NSC 125720
[(4-Hydroxyphenyl)methyl]amine
(4-Hydroxyphenyl)methanamine
Identifiers:
SMILES:
NCc1ccc(O)cc1
InChI:
InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
Key Properties
Melting Point
114-115 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999996 g/mol | RDKit | |
| 123.068413908 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RQJDUEKERVZLLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzylamine | 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 | 0.8509 | RDKit |
| Molar Refractivity | 35.99820000000001 | RDKit |
