1-(4-chlorophenyl)guanidine

• ChemBase ID: 117400
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: C(=N)(Nc1ccc(Cl)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C7H8ClN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)
• InChIKey: ZSJNJAJDBNFVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)guanidine; N-(4-chlorophenyl)guanidine
• IUPAC Traditional name: 1-(4-chlorophenyl)guanidine; N-(4-chlorophenyl)guanidine
• Synonyms: N-(4-chlorophenyl)guanidine; N-(4-CHLORO-PHENYL)-GUANIDINE

Database IDs

• CAS Number: 45964-97-4
• MDL Number: MFCD00599980
• PubChem SID: 162089660
• PubChem CID: 2757788

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8620986
• LogD (pH = 7.4): -0.72423476
• Log P: 1.5512835
• Molar Refractivity: 56.9966 cm^3
• Polarizability: 17.035418 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.935

Product Information

• Purity: 95+%; 98%