3-iodo-1-phenyl-1H-pyrazole

• ChemBase ID: 71325
• Molecular Formular: C9H7IN2
• Molecular Mass: 270.06975
• Monoisotopic Mass: 269.96539623
• SMILES: n1(nc(cc1)I)c1ccccc1
• Canonical SMILES: Ic1ccn(n1)c1ccccc1
• InChI: InChI=1S/C9H7IN2/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: RJCCRXXUBFGPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 3-iodo-1-phenylpyrazole
• Synonyms: 4-Iodo-1-phenyl-1H-pyrazole; 3-iodo-1-phenyl-1H-pyrazole

Database IDs

• CAS Number: 141998-90-5
• MDL Number: MFCD11707168; MFCD12756563
• PubChem SID: 162036915
• PubChem CID: 14972074

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0205944
• LogD (pH = 7.4): 3.0205965
• Log P: 3.0205965
• Molar Refractivity: 57.4903 cm^3
• Polarizability: 22.549568 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.412

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%