3-methylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 91938
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: N=C(c1cc(ccc1)C)N.Cl
• Canonical SMILES: Cc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C8H10N2.ClH/c1-6-3-2-4-7(5-6)8(9)10;/h2-5H,1H3,(H3,9,10);1H
• InChIKey: QEAXZIMXYPAZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-methylbenzenecarboximidamide hydrochloride
• Synonyms: 3-Methylbenzenecarboximidamide hydrochloride; 3-Methylbenzamidine hydrochloride 97%; 3-methylbenzenecarboximidamide hydrochloride

Database IDs

• CAS Number: 20680-59-5
• MDL Number: MFCD02180878
• PubChem SID: 162078636
• PubChem CID: 2800701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0082386
• LogD (pH = 7.4): -1.0016587
• Log P: 1.4071357
• Molar Refractivity: 52.7717 cm^3
• Polarizability: 15.795361 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%