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

• ChemBase ID: 27294
• Molecular Formular: C9H6ClFN2OS
• Molecular Mass: 244.6731432
• Monoisotopic Mass: 243.98733972
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C9H6ClFN2OS/c10-7-6-4(11)2-1-3-5(6)15-8(7)9(14)13-12/h1-3H,12H2,(H,13,14)
• InChIKey: WMCIZHGLWWYFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3-chloro-4-fluoro-1-benzothiophene-2-carbohydrazide
• Synonyms: 3-Chloro-4-fluoro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD03423202
• PubChem SID: 160990601
• PubChem CID: 17255585

CALCULATED PROPERTIES

• Acid pKa: 12.838981
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.282093
• LogD (pH = 7.4): 2.2826133
• Log P: 2.2826211
• Molar Refractivity: 57.7659 cm^3
• Polarizability: 22.433846 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