4-iodo-1,3,5-trimethyl-1H-pyrazole

• ChemBase ID: 80642
• Molecular Formular: C6H9IN2
• Molecular Mass: 236.05353
• Monoisotopic Mass: 235.9810463
• SMILES: n1c(c(c(n1C)C)I)C
• Canonical SMILES: Cc1nn(c(c1I)C)C
• InChI: InChI=1S/C6H9IN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
• InChIKey: RUOGLHMRBURIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1,3,5-trimethyl-1H-pyrazole
• IUPAC Traditional name: 4-iodo-1,3,5-trimethylpyrazole
• Synonyms: 4-Iodo-1,3,5-trimethyl-1H-pyrazole

Database IDs

• CAS Number: 51660-65-2
• MDL Number: MFCD00626320
• PubChem SID: 162067762
• PubChem CID: 616702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6600615
• LogD (pH = 7.4): 1.6609702
• Log P: 1.6609819
• Molar Refractivity: 58.0651 cm^3
• Polarizability: 17.692137 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%