4-(azaniumylmethanimidoyl)anilinium dichloride

• ChemBase ID: 302378
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: c1cc(ccc1C(=N)[NH2+])[NH2+].[Cl-].[Cl-]
• Canonical SMILES: [NH2+]c1ccc(cc1)C(=N)[NH2+].[Cl-].[Cl-]
• InChI: InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H
• InChIKey: GHEHNICLPWTXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azaniumylmethanimidoyl)anilinium dichloride
• IUPAC Traditional name: 4-(ammoniomethanimidoyl)anilinium dichloride
• Synonyms: 4-Aminobenzamidine dihydrochloride; 4-氨基-苄脒 二盐酸盐

Database IDs

• CAS Number: 2498-50-2
• EC Number: 219-692-2
• MDL Number: MFCD00013001
• Beilstein Number: 3692927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -2.3512337
• LogD (pH = 7.4): -2.349922
• Log P: 0.064788334
• Molar Refractivity: 73.9545 cm^3
• Polarizability: 15.770912 Å^3
• Polar Surface Area: 79.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: CV6126500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%