5-iodo-2-methylphenol

• ChemBase ID: 285935
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: c1(cc(ccc1C)I)O
• Canonical SMILES: Ic1ccc(c(c1)O)C
• InChI: InChI=1S/C7H7IO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
• InChIKey: VVVBRLLERZUWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methylphenol
• IUPAC Traditional name: 5-iodo-2-methylphenol
• Synonyms: 5-iodo-2-methylphenol

Database IDs

• MDL Number: MFCD12923189
• PubChem SID: 180671466
• PubChem CID: 11436235

CALCULATED PROPERTIES

• Acid pKa: 9.247836
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1119692
• LogD (pH = 7.4): 3.10596
• Log P: 3.1120465
• Molar Refractivity: 46.4426 cm^3
• Polarizability: 17.877588 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.344

Product Information

• Purity: 95%