4-iodo-3-methylphenol

• ChemBase ID: 69728
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: c1(cc(c(cc1)I)C)O
• Canonical SMILES: Oc1ccc(c(c1)C)I
• InChI: InChI=1S/C7H7IO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
• InChIKey: IYKHMSCHNOEGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-methylphenol
• IUPAC Traditional name: 4-iodo-3-methylphenol
• Synonyms: 4-Iodo-3-methylphenol

Database IDs

• CAS Number: 133921-27-4
• MDL Number: MFCD09029708
• PubChem SID: 162035453
• PubChem CID: 10421515

CALCULATED PROPERTIES

• Log P: 3.1120465
• Molar Refractivity: 46.4426 cm^3
• Polarizability: 17.878119 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.2339735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1119666
• LogD (pH = 7.4): 3.1057642

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%