4-chloro-2-iodophenol

• ChemBase ID: 87192
• Molecular Formular: C6H4ClIO
• Molecular Mass: 254.45283
• Monoisotopic Mass: 253.89954043
• SMILES: Oc1ccc(cc1I)Cl
• Canonical SMILES: Clc1ccc(c(c1)I)O
• InChI: InChI=1S/C6H4ClIO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChIKey: JKPLMQJLGBBFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodophenol
• IUPAC Traditional name: 4-chloro-2-iodophenol
• Synonyms: 4-Chloro-2-iodophenol 98%; 4-Chloro-2-iodophenol

Database IDs

• CAS Number: 71643-66-8
• MDL Number: MFCD08235248
• PubChem SID: 162074308
• PubChem CID: 620234

CALCULATED PROPERTIES

• Acid pKa: 7.8492002
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.200744
• LogD (pH = 7.4): 3.07164
• Log P: 3.2026696
• Molar Refractivity: 46.2062 cm^3
• Polarizability: 18.149673 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 97%