2-methylbenzene-1,4-bis(aminium) sulfate

• ChemBase ID: 302048
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: Cc1cc(ccc1[NH2+])[NH2+].[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[NH2+]c1ccc(c(c1)C)[NH2+]
• InChI: InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
• InChIKey: KZTWOUOZKZQDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1,4-bis(aminium) sulfate
• IUPAC Traditional name: 2-methylbenzene-1,4-bis(aminium) sulfate
• Synonyms: 2-Methyl-1,4-phenylenediamine sulfate; 2,5-Toluenediamine sulfate; 2,5-Diaminotoluene sulfate; 2,5-二氨基甲苯硫酸盐

Database IDs

• CAS Number: 615-50-9
• EC Number: 210-431-8
• MDL Number: MFCD00013003
• Beilstein Number: 3755478

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.20563631
• LogD (pH = 7.4): 0.77559495
• Log P: 0.8288153
• Molar Refractivity: 60.9616 cm^3
• Polarizability: 14.97318 Å^3
• Polar Surface Area: 55.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: XT0525000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21-25-43-51/53
• Safety Statements: 24-37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H301-H331-H312-H317-H411-H401
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%