4-methylbenzene-1-sulfonic acid; ethylbis(propan-2-yl)amine

• ChemBase ID: 146521
• Molecular Formular: C15H27NO3S
• Molecular Mass: 301.44478
• Monoisotopic Mass: 301.17116473
• SMILES: CCN(C(C)C)C(C)C.Cc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCN(C(C)C)C(C)C
• InChI: InChI=1S/C8H19N.C7H8O3S/c1-6-9(7(2)3)8(4)5;1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,6H2,1-5H3;2-5H,1H3,(H,8,9,10)
• InChIKey: WALRQYFNEKCLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; ethylbis(propan-2-yl)amine
• IUPAC Traditional name: N,N-diisopropylethylamine; toluenesulfonic acid
• Synonyms: N-Ethyldiisopropylamine p-toluenesulfonate; N,N-Diisopropylethylamine p-toluenesulfonate salt; N-乙基二异丙基胺对甲苯磺酸; N,N-二异丙基乙胺 对甲苯磺酸盐

Database IDs

• CAS Number: 62359-01-7
• EC Number: 263-523-5
• MDL Number: MFCD00034861
• PubChem SID: 162240716; 24851940
• PubChem CID: 6454383

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3259 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: [(CH3)2CH]2NC2H5 · CH3C6H4SO3H

DETAILS

Sigma Aldrich - 199818

Packaging
25 g in glass bottle