4-bromo-2-methylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 812912
• Molecular Formular: C8H10BrClN2
• Molecular Mass: 249.5354
• Monoisotopic Mass: 247.97158801
• SMILES: Cl.c1(c(cc(cc1)Br)C)C(=N)N
• Canonical SMILES: Brc1ccc(c(c1)C)C(=N)N.Cl
• InChI: InChI=1S/C8H9BrN2.ClH/c1-5-4-6(9)2-3-7(5)8(10)11;/h2-4H,1H3,(H3,10,11);1H
• InChIKey: WPVOOWUHTXIQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-bromo-2-methylbenzenecarboximidamide hydrochloride
• Synonyms: 4-BROMO-2-METHYL-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 1171517-69-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.23947975
• LogD (pH = 7.4): -0.23242189
• Log P: 2.1758883
• Molar Refractivity: 60.3945 cm^3
• Polarizability: 18.565626 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%