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Molecule
Guanidinium Chloride
CAS: 50-01-1 · CH6ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-01-1
- Molecular Formula
- CH6ClN3
- Molecular Mass
- 95.53 g/mol
Identifiers
CAS Registry Number
50-01-1
SMILES
Cl.N=C(N)N
InChI Key
PJJJBBJSCAKJQF-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H
Names and Synonyms
- Guanidinium Chloride Common Name
- Guanidine, hydrochloride (1:1) Synonym
- Guanidine, monohydrochloride Synonym
- Guanidinium chloride Synonym
- Guanidine chloride Synonym
- Guanidinium hydrochloride Synonym
- Guanidine hydrochloride Synonym
- Buffer AL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.53 g/mol | CAS Common Chemistry |
| 95.53300000000003 g/mol | RDKit | |
| 95.533 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guanidinium_chloride | CAS Common Chemistry |
| Canonical SMILES | Cl.N=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H | CAS Common Chemistry |
| InChI Key | InChIKey=PJJJBBJSCAKJQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Guanidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.89 Ų | RDKit |
| LogP | -0.73963 | RDKit |
| -0.7396 | RDKit | |
| Molar Refractivity | 23.349500000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 95.02502487199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 95.53 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
