4-chloro-2-iodo-6-methylphenol

• ChemBase ID: 78089
• Molecular Formular: C7H6ClIO
• Molecular Mass: 268.47941
• Monoisotopic Mass: 267.91519049
• SMILES: Oc1c(cc(cc1C)Cl)I
• Canonical SMILES: Clc1cc(C)c(c(c1)I)O
• InChI: InChI=1S/C7H6ClIO/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
• InChIKey: XLGCDJBIFRLTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-iodo-6-methylphenol
• IUPAC Traditional name: 4-chloro-2-iodo-6-methylphenol
• Synonyms: 5-Chloro-2-hydroxy-3-iodotoluene; 4-Chloro-2-iodo-6-methylphenol 98%

Database IDs

• MDL Number: MFCD16606080
• PubChem SID: 162042913
• PubChem CID: 51341935

CALCULATED PROPERTIES

• Acid pKa: 8.22905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7152865
• LogD (pH = 7.4): 3.6564763
• Log P: 3.7160912
• Molar Refractivity: 51.2474 cm^3
• Polarizability: 19.871775 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-60°C

Safety Information

• Storage Warning: Irritant