2,5-dimethylbenzene-1-sulfonohydrazide

• ChemBase ID: 27364
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)NN
• Canonical SMILES: NNS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C8H12N2O2S/c1-6-3-4-7(2)8(5-6)13(11,12)10-9/h3-5,10H,9H2,1-2H3
• InChIKey: RNRSHTGBDVFDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: 2,5-dimethylbenzenesulfonohydrazide
• Synonyms: 2,5-Dimethylbenzenesulfonohydrazide

Database IDs

• CAS Number: 38045-54-4
• MDL Number: MFCD02710371
• PubChem SID: 160990671
• PubChem CID: 2064137

CALCULATED PROPERTIES

• Acid pKa: 10.262695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3096422
• LogD (pH = 7.4): 1.3138422
• Log P: 1.3096436
• Molar Refractivity: 52.7824 cm^3
• Polarizability: 20.572752 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%