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Molecule
Benzenecarboximidamide, 4-Fluoro-, Hydrochloride (1:1)
CAS: 456-14-4 · C7H8ClFN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 456-14-4
- Molecular Formula
- C7H8ClFN2
- Molecular Mass
- 174.61 g/mol
Identifiers
CAS Registry Number
456-14-4
SMILES
Cl.N=C(N)c1ccc(F)cc1
InChI Key
JQDATBKJKUWNGA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FN2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H3,9,10);1H
Names and Synonyms
- Benzenecarboximidamide, 4-Fluoro-, Hydrochloride (1:1) Systematic Name
- Benzenecarboximidamide, 4-fluoro-, hydrochloride (1:1) Synonym
- Benzamidine, p-fluoro-, hydrochloride Synonym
- Benzenecarboximidamide, 4-fluoro-, monohydrochloride Synonym
- 4-Fluorobenzamidine hydrochloride Synonym
- p-Fluorobenzamidine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.61 g/mol | CAS Common Chemistry |
| 174.606 g/mol | RDKit | |
| 174.603 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1=CC=C(C=C1)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FN2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H3,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=JQDATBKJKUWNGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenecarboximidamide, 4-fluoro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.53157 | RDKit |
| 1.5316 | RDKit | |
| Molar Refractivity | 44.66410000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.036004156 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 |
|---|
200 ppm
180
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100
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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.
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MW = 174.61 g/mol. Edit any field — others recompute live.
