3-fluoro-4-methylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 97043
• Molecular Formular: C8H10ClFN2
• Molecular Mass: 188.6298032
• Monoisotopic Mass: 188.05165423
• SMILES: Fc1c(ccc(c1)C(=N)N)C.Cl
• Canonical SMILES: NC(=N)c1ccc(c(c1)F)C.Cl
• InChI: InChI=1S/C8H9FN2.ClH/c1-5-2-3-6(8(10)11)4-7(5)9;/h2-4H,1H3,(H3,10,11);1H
• InChIKey: VXAQJXKADWRKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-fluoro-4-methylbenzenecarboximidamide hydrochloride
• Synonyms: 3-Fluoro-4-methylbenzenecarboximidamide hydrochloride; 3-Fluoro-4-methylbenzamidine hydrochloride 97%; 3-fluoro-4-methylbenzene-1-carboximidamide hydrochloride

Database IDs

• CAS Number: 175277-88-0
• MDL Number: MFCD00275569
• PubChem SID: 162083670
• PubChem CID: 16667439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.86541915
• LogD (pH = 7.4): -0.8498603
• Log P: 1.5498376
• Molar Refractivity: 52.9881 cm^3
• Polarizability: 15.450851 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%