1-[(3-iodophenyl)methyl]-1H-pyrazole

• ChemBase ID: 92829
• Molecular Formular: C10H9IN2
• Molecular Mass: 284.09633
• Monoisotopic Mass: 283.9810463
• SMILES: n1(nccc1)Cc1cccc(c1)I
• Canonical SMILES: Ic1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C10H9IN2/c11-10-4-1-3-9(7-10)8-13-6-2-5-12-13/h1-7H,8H2
• InChIKey: GWLQKUUXEMKUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-iodophenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 1-[(3-iodophenyl)methyl]pyrazole
• Synonyms: 1-(3-iodobenzyl)-1H-pyrazole; 1-(3-Iodobenzyl)-1H-pyrazole 97%

Database IDs

• CAS Number: 884507-56-6
• MDL Number: MFCD08435919
• PubChem SID: 162079527
• PubChem CID: 18525879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0544002
• LogD (pH = 7.4): 3.0545218
• Log P: 3.0545235
• Molar Refractivity: 72.9365 cm^3
• Polarizability: 23.57708 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50.5-54.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%