4-iodo-2,6-dimethylphenol

• ChemBase ID: 74290
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: Ic1cc(c(c(c1)C)O)C
• Canonical SMILES: Ic1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C8H9IO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3
• InChIKey: HUUNIMCCAGNBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,6-dimethylphenol
• IUPAC Traditional name: 4-iodo-2,6-dimethylphenol
• Synonyms: 4-Iodo-2,6-xylenol; 2,6-Dimethyl-4-iodophenol; 2,6-Dimethyl-4-iodophenol 98%; 4-iodo-2,6-dimethylphenol; 2,6-二甲基-4-碘苯酚

Database IDs

• CAS Number: 10570-67-9
• MDL Number: MFCD00094415
• PubChem SID: 162039209
• PubChem CID: 555318

CALCULATED PROPERTIES

• Acid pKa: 9.827999
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6254475
• LogD (pH = 7.4): 3.6238582
• Log P: 3.6254678
• Molar Refractivity: 51.4838 cm^3
• Polarizability: 19.611296 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C; 96-98°C

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%