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4-(Aminomethyl)Benzoic Acid
CAS: 56-91-7 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-91-7
Molecular Formula:
C8H9NO2
Molecular Weight:
151.165 g/mol
Names and Synonyms:
4-(Aminomethyl)Benzoic Acid
Benzoic acid, 4-(aminomethyl)-
p-Toluic acid, α-amino-
4-(Aminomethyl)benzoic acid
p-(Aminomethyl)benzoic acid
Benzylamine-4-carboxylic acid
PAMBA
α-Amino-p-toluic acid
4-Carboxybenzylamine
Gumbix
Styptopur
p-Carboxybenzylamine
NSC 41629
Identifiers:
SMILES:
NCc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
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 | 151.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=C(C=C1)CN | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=QCTBMLYLENLHLA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 346 °C @ Solvent: Water | Legacy Database | |
| cas-name | 4-(Aminomethyl)benzoic acid | Legacy Database | |
| LogP | 0.8435000000000001 | RDKit | |
| Molecular | Molecular Weight | 151.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 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 | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| Molar | Molar Refractivity | 41.29270000000001 | RDKit |
