1-[(E)-[(4-chlorophenyl)methylidene]amino]guanidine

• ChemBase ID: 51504
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: C(=N)(N/N=C/c1ccc(Cl)cc1)N
• Canonical SMILES: NC(=N)N/N=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClN4/c9-7-3-1-6(2-4-7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+
• InChIKey: UYZKWRHTYCCDMP-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-[(4-chlorophenyl)methylidene]amino]guanidine
• IUPAC Traditional name: 1-[(E)-[(4-chlorophenyl)methylidene]amino]guanidine
• Synonyms: 2-[(E)-(4-Chlorophenyl)methylidene]-1-hydrazinecarboximidamide

Database IDs

• CAS Number: 13308-88-8
• MDL Number: MFCD00205397
• PubChem SID: 162056267
• PubChem CID: 9573442

CALCULATED PROPERTIES

• Acid pKa: 19.867367
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.74387586
• LogD (pH = 7.4): 0.4598051
• Log P: 1.5712876
• Molar Refractivity: 74.2555 cm^3
• Polarizability: 19.612337 Å^3
• Polar Surface Area: 74.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C; 195-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%