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4-Guanidinobenzoic Acid Hydrochloride
CAS: 42823-46-1 | C8H10ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42823-46-1
Molecular Formula:
C8H10ClN3O2
Molecular Mass:
215.64 g/mol
Names and Synonyms:
4-Guanidinobenzoic Acid Hydrochloride
Benzoic acid, 4-[(aminoiminomethyl)amino]-, hydrochloride (1:1)
Benzoic acid, 4-[(aminoiminomethyl)amino]-, monohydrochloride
Benzoic acid, p-guanidino-, hydrochloride
p-Guanidinobenzoic acid hydrochloride
4-Guanidinobenzoic acid monohydrochloride
4-Guanidinobenzoic acid hydrochloride
4-[[Amino(imino)methyl]amino]benzoic acid hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)Nc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H
Key Properties
Melting Point
268 °C (decomp)
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 | 215.64 g/mol | CAS Common Chemistry |
| 215.64000000000001 g/mol | RDKit | |
| 215.04615424 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1=CC=C(C=C1)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YETFLAUJROGBMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268 °C (decomp) | CAS Common Chemistry |
| Name | 4-Guanidinobenzoic acid hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.2 Ų | RDKit |
| LogP | 1.1119700000000001 | RDKit |
| Molar Refractivity | 56.1861 | RDKit |
