2-iodo-4-(trifluoromethyl)phenol

• ChemBase ID: 294636
• Molecular Formular: C7H4F3IO
• Molecular Mass: 288.0057396
• Monoisotopic Mass: 287.92589741
• SMILES: Oc1ccc(C(F)(F)F)cc1I
• Canonical SMILES: Oc1ccc(cc1I)C(F)(F)F
• InChI: InChI=1S/C7H4F3IO/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H
• InChIKey: MRDCXUYQUSFQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-iodo-4-(trifluoromethyl)phenol
• Synonyms: 2-Iodo-4-(trifluoromethyl)phenol

Database IDs

• CAS Number: 463976-21-8
• MDL Number: MFCD12922960
• PubChem SID: 180680167
• PubChem CID: 11572816

CALCULATED PROPERTIES

• Acid pKa: 8.253979
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.475714
• LogD (pH = 7.4): 3.4199922
• Log P: 3.4764736
• Molar Refractivity: 47.3751 cm^3
• Polarizability: 17.80231 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%