4-bromo-3-chloro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 27378
• Molecular Formular: C9H6BrClN2OS
• Molecular Mass: 305.57874
• Monoisotopic Mass: 303.9072735
• SMILES: c1(c(c2c(s1)cccc2Br)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1Cl)c(Br)ccc2
• InChI: InChI=1S/C9H6BrClN2OS/c10-4-2-1-3-5-6(4)7(11)8(15-5)9(14)13-12/h1-3H,12H2,(H,13,14)
• InChIKey: FTWJTGIWYBGZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chloro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 4-bromo-3-chloro-1-benzothiophene-2-carbohydrazide
• Synonyms: 4-Bromo-3-chloro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD04141250
• PubChem SID: 160990685
• PubChem CID: 17379267

CALCULATED PROPERTIES

• Acid pKa: 12.675906
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9081597
• LogD (pH = 7.4): 2.9086635
• Log P: 2.9086719
• Molar Refractivity: 65.1723 cm^3
• Polarizability: 25.582815 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