Back to Search
Molecule
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
Identifiers
CAS Registry Number
696-60-6
SMILES
NCc1ccc(O)cc1
InChI Key
RQJDUEKERVZLLU-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
Names and Synonyms
- 4-Hydroxybenzylamine Systematic Name
- Phenol, 4-(aminomethyl)- Synonym
- p-Cresol, α-amino- Synonym
- 4-(Aminomethyl)phenol Synonym
- 4-Hydroxybenzylamine Synonym
- p-Hydroxybenzylamine Synonym
- p-(Aminomethyl)phenol Synonym
- 4-Hydroxybenzenemethanamine Synonym
- p-Hydroxybenzenemethanamine Synonym
- NSC 125720 Synonym
- [(4-Hydroxyphenyl)methyl]amine Synonym
- (4-Hydroxyphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999996 g/mol | RDKit | |
| 123.155 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 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
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.
External Resources
Convert
Quick conversion
MW = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
