7-fluoro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 43991
• Molecular Formular: C9H7FN2OS
• Molecular Mass: 210.2280832
• Monoisotopic Mass: 210.02631207
• SMILES: s1c(cc2c1c(F)ccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)c(F)ccc2
• InChI: InChI=1S/C9H7FN2OS/c10-6-3-1-2-5-4-7(9(13)12-11)14-8(5)6/h1-4H,11H2,(H,12,13)
• InChIKey: ZKCMZYVEAQNGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 7-fluoro-1-benzothiophene-2-carbohydrazide
• Synonyms: 7-Fluoro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD11100241
• PubChem SID: 162048754
• PubChem CID: 30772120

CALCULATED PROPERTIES

• Molar Refractivity: 52.9611 cm^3
• Polarizability: 20.468254 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.817561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6779794
• LogD (pH = 7.4): 1.6785688
• Log P: 1.6785766

PROPERTIES

Physical Property

• Melting Point: 231 - 233 °C; 231-233°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%