3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 27149
• Molecular Formular: C9H6ClFN2OS
• Molecular Mass: 244.6731432
• Monoisotopic Mass: 243.98733972
• SMILES: c1(sc2c(c1Cl)ccc(c2)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1Cl)ccc(c2)F
• InChI: InChI=1S/C9H6ClFN2OS/c10-7-5-2-1-4(11)3-6(5)15-8(7)9(14)13-12/h1-3H,12H2,(H,13,14)
• InChIKey: SMWWKYQXDCAXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
• Synonyms: 3-Chloro-6-fluoro-1-benzothiophene-2-carbohydrazide; 3-Chloro-6-fluoro-benzo[b]thiophene-2-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD00449850
• PubChem SID: 160990456
• PubChem CID: 692995

CALCULATED PROPERTIES

• Acid pKa: 12.782945
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2821033
• LogD (pH = 7.4): 2.282613
• Log P: 2.2826211
• Molar Refractivity: 57.7659 cm^3
• Polarizability: 22.425428 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.571

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%