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Benzoic Acid, 3-Amino-, Hydrochloride (1:1)
CAS: 15151-51-6 | C7H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15151-51-6
Molecular Formula:
C7H8ClNO2
Molecular Mass:
173.60 g/mol
Names and Synonyms:
Benzoic Acid, 3-Amino-, Hydrochloride (1:1)
Benzoic acid, 3-amino-, hydrochloride (1:1)
Benzoic acid, m-amino-, hydrochloride
Benzoic acid, 3-amino-, hydrochloride
3-Aminobenzoic acid hydrochloride
Identifiers:
SMILES:
Cl.Nc1cccc(C(=O)O)c1
InChI:
InChI=1S/C7H7NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H
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 | 173.60 g/mol | CAS Common Chemistry |
| 173.599 g/mol | RDKit | |
| 173.024356176 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=PTTMMENRLMBXGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.3888000000000003 | RDKit |
| Molar Refractivity | 45.06170000000001 | RDKit |
