5-chloro-2-iodophenol

• ChemBase ID: 286861
• Molecular Formular: C6H4ClIO
• Molecular Mass: 254.45283
• Monoisotopic Mass: 253.89954043
• SMILES: Oc1cc(Cl)ccc1I
• Canonical SMILES: Clc1ccc(c(c1)O)I
• InChI: InChI=1S/C6H4ClIO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: JIGSWDKRFQWANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-iodophenol
• IUPAC Traditional name: 5-chloro-2-iodophenol
• Synonyms: 5-Chloro-2-iodophenol

Database IDs

• CAS Number: 136808-72-5
• PubChem SID: 180672392
• PubChem CID: 6613333

CALCULATED PROPERTIES

• Acid pKa: 7.6685367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1997542
• LogD (pH = 7.4): 3.0171273
• Log P: 3.2026696
• Molar Refractivity: 46.2062 cm^3
• Polarizability: 18.156109 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%