4-iodo-2,5-dimethylphenol

• ChemBase ID: 89975
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: Ic1cc(c(cc1C)O)C
• Canonical SMILES: Cc1cc(I)c(cc1O)C
• InChI: InChI=1S/C8H9IO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3
• InChIKey: RFAXNKKOQUYDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,5-dimethylphenol
• IUPAC Traditional name: 4-iodo-2,5-dimethylphenol
• Synonyms: 4-Iodo-2,5-xylenol; 4-Iodo-2,5-dimethylphenol; 2-Hydroxy-5-iodo-p-xylene; 2,5-Dimethyl-4-iodophenol 98%; 4-iodo-2,5-dimethylphenol; 4-碘-2,5-二甲基苯酚

Database IDs

• CAS Number: 114971-53-8
• MDL Number: MFCD00219922
• PubChem SID: 162076830
• PubChem CID: 2736261

CALCULATED PROPERTIES

• Acid pKa: 9.571636
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.625431
• LogD (pH = 7.4): 3.6225684
• Log P: 3.6254678
• Molar Refractivity: 51.4838 cm^3
• Polarizability: 19.61178 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%