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Benzylethanolamine
CAS: 104-63-2 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-63-2
Molecular Formula:
C9H13NO
Molecular Weight:
151.209 g/mol
Names and Synonyms:
Benzylethanolamine
2-(Benzylamino)ethan-1-ol
N-(2-Hydroxyethyl)benzylamine
NSC 60267
NSC 177008
NSC 11271
N-(2-Hydroxyethyl)benzenemethanamine
N-Benzyl-2-aminoethanol
2-(N-Benzylamino)ethanol
N-Benzyl-2-hydroxyethylamine
Benzyl(2-hydroxyethyl)amine
Benzylaminoethanol
2-(Benzylamino)ethanol
N-Benzylaminoethanol
Benzylethanolamine
N-Benzylethanolamine
2-[(Phenylmethyl)amino]ethanol
Ethanol, 2-(benzylamino)-
Ethanol, 2-[(phenylmethyl)amino]-
Identifiers:
SMILES:
OCCNCc1ccccc1
InChI:
InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.21 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database | |
| cas-boiling-point | 153-156 °C | Legacy Database | |
| cas-canonical-smile | OCCNCC=1C=CC=CC1 | Legacy Database | |
| cas-density | 1.179 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=XNIOWJUQPMKCIJ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 94-95 °C | Legacy Database | |
| cas-name | Benzylethanolamine | Legacy Database | |
| LogP | 0.7685 | RDKit | |
| Molecular | Molecular Weight | 151.209 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.099714036 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 32.26 Ų | RDKit |
| Molar | Molar Refractivity | 45.23450000000003 | RDKit |
