4-chloro-3-iodophenol

• ChemBase ID: 79194
• Molecular Formular: C6H4ClIO
• Molecular Mass: 254.45283
• Monoisotopic Mass: 253.89954043
• SMILES: Oc1cc(c(cc1)Cl)I
• Canonical SMILES: Oc1ccc(c(c1)I)Cl
• InChI: InChI=1S/C6H4ClIO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChIKey: UPIATGHEVZKVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-iodophenol
• IUPAC Traditional name: 4-chloro-3-iodophenol
• Synonyms: 4-Chloro-3-iodophenol; 4-Chloro-3-iodophenol; 4-氯-3-碘苯酚

Database IDs

• CAS Number: 202982-72-7
• MDL Number: MFCD00070769
• PubChem SID: 162043957
• PubChem CID: 22928729

CALCULATED PROPERTIES

• Acid pKa: 8.405219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2021332
• LogD (pH = 7.4): 3.1620183
• Log P: 3.2026696
• Molar Refractivity: 46.2062 cm^3
• Polarizability: 18.154793 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C; 75-77°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/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: 98%