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Molecule
2-Aminomethylphenylacetic Acid
CAS: 40851-65-8 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40851-65-8
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
40851-65-8
SMILES
NCc1ccccc1CC(=O)O
InChI Key
VLOIVYPDUSVCLZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Aminomethylphenylacetic Acid Systematic Name
- Benzeneacetic acid, 2-(aminomethyl)- Synonym
- Acetic acid, (α-amino-o-tolyl)- Synonym
- 2-(Aminomethyl)benzeneacetic acid Synonym
- o-(Aminomethyl)phenylacetic acid Synonym
- 2-Aminomethylphenylacetic acid Synonym
- 2-[2-(Aminomethyl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.7724000000000002 | RDKit |
| 0.7724 | RDKit | |
| Molar Refractivity | 45.673200000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
