bis(aniline); sulfuric acid

• ChemBase ID: 144735
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: c1ccc(cc1)N.c1ccc(cc1)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ccccc1.Nc1ccccc1
• InChI: InChI=1S/2C6H7N.H2O4S/c2*7-6-4-2-1-3-5-6;1-5(2,3)4/h2*1-5H,7H2;(H2,1,2,3,4)
• InChIKey: FUKMEFZGEMVGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(aniline); sulfuric acid
• IUPAC Traditional name: bis(aniline); sulfuric acid
• Synonyms: Aniline sulfate; Benzenamine sulfate 2:1; 硫酸苯胺

Database IDs

• CAS Number: 542-16-5
• EC Number: 208-805-0
• MDL Number: MFCD00013110
• Beilstein Number: 3729533
• PubChem SID: 162238947; 24856867
• PubChem CID: 10951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0882844
• LogD (pH = 7.4): 1.143567
• Log P: 1.1443199
• Molar Refractivity: 30.7584 cm^3
• Polarizability: 11.497764 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Density: 1.377

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25-40-41-43-48/23/24/25-50-68; 23/24/25-40-41-43-48/23/24/25-68-50
• Safety Statements: 26-27-36/37/39-45-61-63
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H317-H318-H341-H351-H372-H410; H301-H311-H331-H317-H372-H341-H351-H318-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311; P280-P273-P305+P351+P338-P361-P304+P340-P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: (C6H5NH2)2 · H2SO4

DETAILS

Sigma Aldrich - 285153

Packaging
5 g in glass bottle