4-methyl-N'-(1-phenylethylidene)benzene-1-sulfonohydrazide

• ChemBase ID: 139896
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C(\C)/c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C(/c1ccccc1)\C
• InChI: InChI=1S/C15H16N2O2S/c1-12-8-10-15(11-9-12)20(18,19)17-16-13(2)14-6-4-3-5-7-14/h3-11,17H,1-2H3
• InChIKey: MIXFDFCKBMCLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-(1-phenylethylidene)benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-(1-phenylethylidene)benzenesulfonohydrazide
• Synonyms: p-Toluenesulfonic acid (α-methylbenzylidene)hydrazide; Acetophenone tosylhydrazone; Acetophenone tosylhydrazone; p-Toluenesulfonic acid (alpha-methylbenzylidene)hydrazide; Acetophenone p-toluenesulfonylhydrazone; 苯乙酮对甲苯磺酰腙; 苯乙酮甲苯磺酰腙; 苯乙酮对甲苯磺酰腙

Database IDs

• CAS Number: 4545-21-5
• MDL Number: MFCD01140191
• PubChem SID: 162234143; 24879721
• PubChem CID: 5391368

CALCULATED PROPERTIES

• Acid pKa: 9.821611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0772364
• LogD (pH = 7.4): 3.0885615
• Log P: 3.0770917
• Molar Refractivity: 80.175 cm^3
• Polarizability: 31.352137 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-149 °C(lit.); 144-149°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5C(CH3)=NNHSO2C6H4CH3

DETAILS

Sigma Aldrich - 558087

Packaging
5 g in glass bottle