3-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole

• ChemBase ID: 40124
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1(oc2c(c1)cc(cc2)Cl)c1n[nH]cc1
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)c1n[nH]cc1
• InChI: InChI=1S/C11H7ClN2O/c12-8-1-2-10-7(5-8)6-11(15-10)9-3-4-13-14-9/h1-6H,(H,13,14)
• InChIKey: NKSXSHOHTVKMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole
• Synonyms: 3-(5-Chloro-1-benzofuran-2-yl)-1H-pyrazole; 3-(5-Chloro-1-benzo[b]furan-2-yl)-1H-pyrazole; 3-(5-氯-1-苯并呋喃-2-基)-1H-吡唑

Database IDs

• CAS Number: 852690-99-4
• MDL Number: MFCD00112206
• PubChem SID: 162044887
• PubChem CID: 2763398

CALCULATED PROPERTIES

• Acid pKa: 13.090875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9936645
• LogD (pH = 7.4): 2.9936738
• Log P: 2.9936748
• Molar Refractivity: 58.033 cm^3
• Polarizability: 24.35328 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C; 195-197°C

Safety Information

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

Product Information

• Purity: >95%