benzene-1,2,4-triamine dihydrochloride

• ChemBase ID: 293706
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: Nc1ccc(N)cc1N.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)N)N.Cl.Cl
• InChI: InChI=1S/C6H9N3.2ClH/c7-4-1-2-5(8)6(9)3-4;;/h1-3H,7-9H2;2*1H
• InChIKey: RKMFFOLUBJFMBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,4-triamine dihydrochloride
• IUPAC Traditional name: 1,2,4-triaminobenzene dihydrochloride
• Synonyms: 1,2,4-Benzenetriamine dihydrochloride; 1,2,4-Triaminobenzene dihydrochloride; Benzene-1,2,4-triamine dihydrochloride; 1,2,4-三氨基苯 二盐酸盐

Database IDs

• CAS Number: 615-47-4
• EC Number: 210-428-1
• MDL Number: MFCD00016619
• PubChem SID: 180679237
• PubChem CID: 94179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7092589
• LogD (pH = 7.4): -0.59285647
• Log P: -0.51353204
• Molar Refractivity: 40.1592 cm^3
• Polarizability: 13.747009 Å^3
• Polar Surface Area: 78.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 290°C dec.

Safety Information

• Storage Warning: Hygroscopic
• RTECS: DC1953000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%