6-(trifluoromethyl)-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 42931
• Molecular Formular: C10H7F3N2OS
• Molecular Mass: 260.2355896
• Monoisotopic Mass: 260.02311851
• SMILES: c1(sc2c(c1)ccc(C(F)(F)F)c2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2OS/c11-10(12,13)6-2-1-5-3-8(9(16)15-14)17-7(5)4-6/h1-4H,14H2,(H,15,16)
• InChIKey: UACNNQTXWMOXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 6-(trifluoromethyl)-1-benzothiophene-2-carbohydrazide
• Synonyms: 6-(Trifluoromethyl)-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD11615820
• PubChem SID: 162047694
• PubChem CID: 40148019

CALCULATED PROPERTIES

• Acid pKa: 13.83529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4131403
• LogD (pH = 7.4): 2.4137156
• Log P: 2.4137232
• Molar Refractivity: 58.7184 cm^3
• Polarizability: 21.940832 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%