4-methylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 86791
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: N=C(c1ccc(cc1)C)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C8H10N2.ClH/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H3,9,10);1H
• InChIKey: MTDUPZAXNYELOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-methylbenzenecarboximidamide hydrochloride
• Synonyms: 4-Methylbenzenecarboximidamide hydrochloride; 4-Methylbenzamidine hydrochloride; 4-methylbenzene-1-carboximidamide hydrochloride

Database IDs

• CAS Number: 6326-27-8
• MDL Number: MFCD00040183
• PubChem SID: 162073907
• PubChem CID: 122753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0082693
• LogD (pH = 7.4): -1.0040697
• Log P: 1.4071357
• Molar Refractivity: 52.7717 cm^3
• Polarizability: 15.795119 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-214°C; 213 - 215°C
• Hydrophobicity(logP): 1.144

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%