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Molecule
4-(Aminomethyl)Benzoic Acid
CAS: 56-91-7 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-91-7
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
56-91-7
SMILES
NCc1ccc(C(=O)O)cc1
InChI Key
QCTBMLYLENLHLA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
Names and Synonyms
- 4-(Aminomethyl)Benzoic Acid Synonym
- Benzoic acid, 4-(aminomethyl)- Synonym
- p-Toluic acid, α-amino- Synonym
- 4-(Aminomethyl)benzoic acid Synonym
- p-(Aminomethyl)benzoic acid Synonym
- Benzylamine-4-carboxylic acid Synonym
- PAMBA Synonym
- α-Amino-p-toluic acid Synonym
- 4-Carboxybenzylamine Synonym
- Gumbix Synonym
- Styptopur Synonym
- p-Carboxybenzylamine Synonym
- NSC 41629 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QCTBMLYLENLHLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 346 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-(Aminomethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.8435000000000001 | RDKit |
| 0.8435 | RDKit | |
| 0.81 | chempirical lib | |
| Molar Refractivity | 41.29270000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
