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Benzoic Acid, 3-(Aminomethyl)-, Hydrochloride (1:1)
CAS: 876-03-9 | C8H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
876-03-9
Molecular Formula:
C8H10ClNO2
Molecular Mass:
187.63 g/mol
Names and Synonyms:
Benzoic Acid, 3-(Aminomethyl)-, Hydrochloride (1:1)
Benzoic acid, 3-(aminomethyl)-, hydrochloride (1:1)
m-Toluic acid, α-amino-, hydrochloride
Benzoic acid, 3-(aminomethyl)-, hydrochloride
3-(aminomethyl)benzoic acid hydrochloride
Identifiers:
SMILES:
Cl.NCc1cccc(C(=O)O)c1
InChI:
InChI=1S/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H
Key Properties
Melting Point
250-251 °C
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 | 187.63 g/mol | CAS Common Chemistry |
| 187.62599999999998 g/mol | RDKit | |
| 187.04000624 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1=CC=CC(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SJCCOASSOPUHEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-251 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-(aminomethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 1.2653 | RDKit |
| Molar Refractivity | 48.540700000000015 | RDKit |
