5-fluoro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 51511
• Molecular Formular: C9H7FN2OS
• Molecular Mass: 210.2280832
• Monoisotopic Mass: 210.02631207
• SMILES: c1(sc2c(c1)cc(cc2)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)ccc(c2)F
• InChI: InChI=1S/C9H7FN2OS/c10-6-1-2-7-5(3-6)4-8(14-7)9(13)12-11/h1-4H,11H2,(H,12,13)
• InChIKey: QJLAXMOEOLBVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 5-fluoro-1-benzothiophene-2-carbohydrazide
• Synonyms: 5-Fluoro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD11643440
• PubChem SID: 162056274
• PubChem CID: 43236678

CALCULATED PROPERTIES

• Acid pKa: 13.892351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.67799
• LogD (pH = 7.4): 1.6785691
• Log P: 1.6785766
• Molar Refractivity: 52.9611 cm^3
• Polarizability: 20.457678 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%