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

• ChemBase ID: 158677
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccccc1
• InChI: InChI=1S/C14H14N2O2S/c1-12-7-9-14(10-8-12)19(17,18)16-15-11-13-5-3-2-4-6-13/h2-11,16H,1H3
• InChIKey: FZFLTDNAHASQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-(phenylmethylidene)benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-(phenylmethylidene)benzenesulfonohydrazide
• Synonyms: Benzaldehyde tosylhydrazone

Database IDs

• CAS Number: 1666-17-7
• MDL Number: MFCD00009644
• PubChem SID: 24854322; 162252813
• PubChem CID: 5368186

CALCULATED PROPERTIES

• Acid pKa: 9.824647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2320888
• LogD (pH = 7.4): 3.2433379
• Log P: 3.2319467
• Molar Refractivity: 76.3562 cm^3
• Polarizability: 29.511816 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-131 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 98%
• Linear Formula: C6H5CH=NNHSO2C6H4CH3

DETAILS

Sigma Aldrich - 241709

Packaging
5, 25 g in glass bottle