3-[(4-fluorophenyl)methoxy]thiophene-2-carbohydrazide

• ChemBase ID: 41575
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: c1(C(=O)NN)c(ccs1)OCc1ccc(F)cc1
• Canonical SMILES: NNC(=O)c1sccc1OCc1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O2S/c13-9-3-1-8(2-4-9)7-17-10-5-6-18-11(10)12(16)15-14/h1-6H,7,14H2,(H,15,16)
• InChIKey: IGMHWXQGJIIXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methoxy]thiophene-2-carbohydrazide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methoxy]thiophene-2-carbohydrazide
• Synonyms: 3-[(4-Fluorobenzyl)oxy]-2-thiophenecarbohydrazide; 3-(4-Fluorobenzyloxy)thiophene-2-carbohydrazide 97%

Database IDs

• MDL Number: MFCD00215161
• PubChem SID: 162046338
• PubChem CID: 2774441

CALCULATED PROPERTIES

• Acid pKa: 13.132387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1492343
• LogD (pH = 7.4): 2.1497877
• Log P: 2.1497955
• Molar Refractivity: 67.8026 cm^3
• Polarizability: 25.111334 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%