1-(4-cyanophenyl)guanidine; nitric acid

• ChemBase ID: 53421
• Molecular Formular: C8H9N5O3
• Molecular Mass: 223.18876
• Monoisotopic Mass: 223.07053917
• SMILES: [N+](=O)([O-])O.C(=N)(Nc1ccc(C#N)cc1)N
• Canonical SMILES: [O-][N+](=O)O.N#Cc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C8H8N4.HNO3/c9-5-6-1-3-7(4-2-6)12-8(10)11;2-1(3)4/h1-4H,(H4,10,11,12);(H,2,3,4)
• InChIKey: VEMGTEYSZCHJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)guanidine; nitric acid
• IUPAC Traditional name: 1-(4-cyanophenyl)guanidine; nitric acid; 1-(4-cyanophenyl)guanidine; acid, nitric
• Synonyms: 1-(4-Cyanophenyl)guanidine nitrate

Database IDs

• MDL Number: MFCD17167311
• PubChem SID: 162058184
• PubChem CID: 51000258

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6092573
• LogD (pH = 7.4): -1.4288679
• Log P: 0.803335
• Molar Refractivity: 57.9134 cm^3
• Polarizability: 16.996025 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 242 (dec) °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%