2-phenylguanidine; nitric acid

• ChemBase ID: 54300
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: c1cccc(c1)N=C(N)N.O[N+](=O)[O-]
• Canonical SMILES: NC(=Nc1ccccc1)N.[O-][N+](=O)O
• InChI: InChI=1S/C7H9N3.HNO3/c8-7(9)10-6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H4,8,9,10);(H,2,3,4)
• InChIKey: DIHKZQUSGDYVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylguanidine; nitric acid
• IUPAC Traditional name: 2-phenylguanidine; nitric acid; 2-phenylguanidine; acid, nitric
• Synonyms: Phenylguanidine nitrate; Nitric acid compound with N''-phenylguanidine (1:1); 2-Phenylguanidine nitrate 99%; nitric acid compound with N''-phenylguanidine (1:1)

Database IDs

• CAS Number: 18860-78-1
• MDL Number: MFCD00213415
• PubChem SID: 162059063
• PubChem CID: 2775226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9706467
• LogD (pH = 7.4): -0.9693466
• Log P: 0.5789247
• Molar Refractivity: 42.1324 cm^3
• Polarizability: 15.144544 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

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

Product Information

• Purity: 95+%; 97%