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Molecule
Benzenecarboximidamide, 3-Fluoro-4-Methyl-, Hydrochloride (1:1)
CAS: 175277-88-0 · C8H10ClFN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175277-88-0
- Molecular Formula
- C8H10ClFN2
- Molecular Mass
- 188.63 g/mol
Identifiers
CAS Registry Number
175277-88-0
SMILES
Cc1ccc(C(=N)N)cc1F.Cl
InChI Key
VXAQJXKADWRKGS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FN2.ClH/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-4H,1H3,(H3,10,11);1H
Names and Synonyms
- Benzenecarboximidamide, 3-Fluoro-4-Methyl-, Hydrochloride (1:1) Synonym
- Benzenecarboximidamide, 3-fluoro-4-methyl-, hydrochloride (1:1) Synonym
- Benzenecarboximidamide, 3-fluoro-4-methyl-, monohydrochloride Synonym
- 3-Fluoro-4-methylbenzamidine hydrochloride Synonym
- 3-Fluoro-4-methylbenzene-1-carboximidamide hydrochloride Synonym
- 3-Fluoro-4-methylbenzimidamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.63 g/mol | CAS Common Chemistry |
| 188.633 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1=CC(=CC=C1C)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FN2.ClH/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-4H,1H3,(H3,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VXAQJXKADWRKGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenecarboximidamide, 3-fluoro-4-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | 1.8399899999999998 | RDKit |
| 1.84 | RDKit | |
| Molar Refractivity | 49.401100000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 188.05165422 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 188.63 g/mol. Edit any field — others recompute live.
