2-[(4-chlorophenyl)sulfanyl]acetohydrazide

• ChemBase ID: 44200
• Molecular Formular: C8H9ClN2OS
• Molecular Mass: 216.68786
• Monoisotopic Mass: 216.0124116
• SMILES: C(=O)(NN)CSc1ccc(Cl)cc1
• Canonical SMILES: NNC(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClN2OS/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
• InChIKey: SXJWSRUPDZKESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]acetohydrazide
• Synonyms: 2-[(4-Chlorophenyl)sulfanyl]acetohydrazide; 2-[(4-Chlorophenyl)thio]acetohydrazide

Database IDs

• CAS Number: 75150-40-2
• MDL Number: MFCD01176459
• PubChem SID: 162048963
• PubChem CID: 734893

CALCULATED PROPERTIES

• Acid pKa: 11.6227045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2663051
• LogD (pH = 7.4): 1.2686839
• Log P: 1.2687387
• Molar Refractivity: 56.1602 cm^3
• Polarizability: 21.576906 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 104 °C; 103-104°C
• Hydrophobicity(logP): 1.413

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%