3,6-dichloro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 27148
• Molecular Formular: C9H6Cl2N2OS
• Molecular Mass: 261.12774
• Monoisotopic Mass: 259.95778918
• SMILES: c1(sc2c(c1Cl)ccc(c2)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1Cl)ccc(c2)Cl
• InChI: InChI=1S/C9H6Cl2N2OS/c10-4-1-2-5-6(3-4)15-8(7(5)11)9(14)13-12/h1-3H,12H2,(H,13,14)
• InChIKey: NHXCNDGYHMEGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3,6-dichloro-1-benzothiophene-2-carbohydrazide
• Synonyms: 3,6-Dichloro-1-benzothiophene-2-carbohydrazide

Database IDs

• CAS Number: 329219-49-0
• MDL Number: MFCD00781750
• PubChem SID: 160990455
• PubChem CID: 693016

CALCULATED PROPERTIES

• Acid pKa: 12.707723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7434492
• LogD (pH = 7.4): 2.7439556
• Log P: 2.743964
• Molar Refractivity: 62.3543 cm^3
• Polarizability: 24.60502 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false