4-iodo-3,5-dimethylphenol

• ChemBase ID: 54194
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: c1c(c(c(cc1O)C)I)C
• Canonical SMILES: Oc1cc(C)c(c(c1)C)I
• InChI: InChI=1S/C8H9IO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
• InChIKey: RMJZLNUEDDXELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3,5-dimethylphenol
• IUPAC Traditional name: 4-iodo-3,5-dimethylphenol
• Synonyms: 4-Iodo-3,5-dimethyl-phenol; 5-Hydroxy-2-iodo-m-xylene; 3,5-Dimethyl-4-iodophenol; 4-Iodo-3,5-xylenol; 3,5-Dimethyl-4-iodophenol; 4-iodo-3,5-dimethylphenol; 3,5-二甲基-4-碘苯酚

Database IDs

• CAS Number: 80826-86-4
• MDL Number: MFCD00174284
• PubChem SID: 162058957
• PubChem CID: 2736264

CALCULATED PROPERTIES

• Acid pKa: 9.3679495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6254091
• LogD (pH = 7.4): 3.6208436
• Log P: 3.6254678
• Molar Refractivity: 51.4838 cm^3
• Polarizability: 19.61295 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C; 129-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%