2-(4-chlorophenyl)guanidine; nitric acid

• ChemBase ID: 53980
• Molecular Formular: C7H9ClN4O3
• Molecular Mass: 232.62436
• Monoisotopic Mass: 232.03631785
• SMILES: c1c(ccc(c1)N=C(N)N)Cl.O[N+](=O)[O-]
• Canonical SMILES: NC(=Nc1ccc(cc1)Cl)N.[O-][N+](=O)O
• InChI: InChI=1S/C7H8ClN3.HNO3/c8-5-1-3-6(4-2-5)11-7(9)10;2-1(3)4/h1-4H,(H4,9,10,11);(H,2,3,4)
• InChIKey: XDIUTUZPPZXWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)guanidine; nitric acid
• IUPAC Traditional name: 2-(4-chlorophenyl)guanidine; nitric acid
• Synonyms: 4-Chlorophenylguanidinium nitrate; N-(4-Chlorophenyl)guanidine nitrate; 2-(4-Chlorophenyl)guanidine nitrate

Database IDs

• MDL Number: MFCD09702433
• PubChem SID: 162058743
• PubChem CID: 12253681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36655375
• LogD (pH = 7.4): -0.36149642
• Log P: 1.1829693
• Molar Refractivity: 46.9372 cm^3
• Polarizability: 17.023445 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%