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2-Aminomethylphenylacetic Acid
CAS: 40851-65-8 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40851-65-8
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
2-Aminomethylphenylacetic Acid
Benzeneacetic acid, 2-(aminomethyl)-
Acetic acid, (α-amino-o-tolyl)-
2-(Aminomethyl)benzeneacetic acid
o-(Aminomethyl)phenylacetic acid
2-Aminomethylphenylacetic acid
2-[2-(Aminomethyl)phenyl]acetic acid
Identifiers:
SMILES:
NCc1ccccc1CC(=O)O
InChI:
InChI=1S/C9H11NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
Key Properties
Melting Point
202 °C (decomp)
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1CN | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VLOIVYPDUSVCLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminomethylphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 0.7724000000000002 | RDKit |
| Molar Refractivity | 45.673200000000016 | RDKit |
