Back to Search
Molecule
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
Identifiers
CAS Registry Number
15151-51-6
SMILES
Cl.Nc1cccc(C(=O)O)c1
InChI Key
PTTMMENRLMBXGK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);1H
Names and Synonyms
- Benzoic Acid, 3-Amino-, Hydrochloride (1:1) Synonym
- Benzoic acid, 3-amino-, hydrochloride (1:1) Synonym
- Benzoic acid, m-amino-, hydrochloride Synonym
- Benzoic acid, 3-amino-, hydrochloride Synonym
- 3-Aminobenzoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.60 g/mol | CAS Common Chemistry |
| 173.599 g/mol | RDKit | |
| 173.596 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.3888000000000003 | RDKit |
| 1.3888 | RDKit | |
| Molar Refractivity | 45.06170000000001 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 1 | RDKit |
| Exact Mass | 173.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 173.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClNO2.
