2-iodo-5-methylphenol

• ChemBase ID: 285717
• Molecular Formular: C7H7IO
• Molecular Mass: 234.03435
• Monoisotopic Mass: 233.95416284
• SMILES: c1(c(ccc(c1)C)I)O
• Canonical SMILES: Cc1ccc(c(c1)O)I
• InChI: InChI=1S/C7H7IO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
• InChIKey: SYJGEJGXAKCKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16997515
• PubChem SID: 180671248
• PubChem CID: 11085696

CALCULATED PROPERTIES

• Acid pKa: 8.52899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1116428
• LogD (pH = 7.4): 3.081128
• Log P: 3.1120465
• Molar Refractivity: 46.4426 cm^3
• Polarizability: 17.887096 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.044

Product Information

• Purity: 95%