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

• ChemBase ID: 42035
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: c1(C(=O)NN)c(ccs1)OCc1ccc(Cl)cc1
• Canonical SMILES: NNC(=O)c1sccc1OCc1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2S/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: YXTTYRUXJLIJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methoxy]thiophene-2-carbohydrazide
• IUPAC Traditional name: 3-[(4-chlorophenyl)methoxy]thiophene-2-carbohydrazide
• Synonyms: 3-[(4-Chlorobenzyl)oxy]-2-thiophenecarbohydrazide

Database IDs

• MDL Number: MFCD00173482
• PubChem SID: 162046798
• PubChem CID: 2764231

CALCULATED PROPERTIES

• Acid pKa: 13.132387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6105769
• LogD (pH = 7.4): 2.6111305
• Log P: 2.6111383
• Molar Refractivity: 72.391 cm^3
• Polarizability: 27.286947 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%