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Molecule
4-Guanidinobenzoic Acid Hydrochloride
CAS: 42823-46-1 · C8H10ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42823-46-1
- Molecular Formula
- C8H10ClN3O2
- Molecular Mass
- 215.64 g/mol
Identifiers
CAS Registry Number
42823-46-1
SMILES
Cl.N=C(N)Nc1ccc(C(=O)O)cc1
InChI Key
YETFLAUJROGBMC-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Guanidinobenzoic Acid Hydrochloride Synonym
- Benzoic acid, 4-[(aminoiminomethyl)amino]-, hydrochloride (1:1) Synonym
- Benzoic acid, 4-[(aminoiminomethyl)amino]-, monohydrochloride Synonym
- Benzoic acid, p-guanidino-, hydrochloride Synonym
- p-Guanidinobenzoic acid hydrochloride Synonym
- 4-Guanidinobenzoic acid monohydrochloride Synonym
- 4-Guanidinobenzoic acid hydrochloride Synonym
- 4-[[Amino(imino)methyl]amino]benzoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.64 g/mol | CAS Common Chemistry |
| 215.64000000000001 g/mol | RDKit | |
| 215.637 g/mol | chempirical lib | |
| 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 |
| 1.112 | RDKit | |
| Molar Refractivity | 56.1861 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.04615424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 215.64 g/mol. Edit any field — others recompute live.
