4-chlorobenzene-1-carboximidamide hydrochloride

• ChemBase ID: 70170
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: c1(ccc(cc1)Cl)C(=N)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C7H7ClN2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H3,9,10);1H
• InChIKey: RXAOGVQDNBYURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: chlorophenamidine hydrochloride
• Synonyms: 4-Chlorobenzene-1-carboximidamide hydrochloride

Database IDs

• CAS Number: 14401-51-5
• MDL Number: MFCD00126401
• PubChem SID: 162035894
• PubChem CID: 203436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.917544
• LogD (pH = 7.4): -0.9054954
• Log P: 1.497759
• Molar Refractivity: 52.5353 cm^3
• Polarizability: 15.886346 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C; 245-247°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%