4-iodo-1-phenyl-1H-pyrazole

• ChemBase ID: 296992
• Molecular Formular: C9H7IN2
• Molecular Mass: 270.06975
• Monoisotopic Mass: 269.96539623
• SMILES: Ic1cnn(c1)c1ccccc1
• Canonical SMILES: Ic1cnn(c1)c1ccccc1
• InChI: InChI=1S/C9H7IN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H
• InChIKey: PYJVDCYRDQUUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-iodo-1-phenylpyrazole
• Synonyms: 4-Iodo-1-phenyl-1H-pyrazole; 4-碘-1-苯基-1H-吡唑

Database IDs

• CAS Number: 23889-85-2
• MDL Number: MFCD11707168
• PubChem SID: 180682523
• PubChem CID: 14972076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.987998
• LogD (pH = 7.4): 2.9880087
• Log P: 2.9880087
• Molar Refractivity: 57.7822 cm^3
• Polarizability: 22.46969 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%