1-chloro-4-iodo-2-(trifluoromethyl)benzene

• ChemBase ID: 247117
• Molecular Formular: C7H3ClF3I
• Molecular Mass: 306.4513996
• Monoisotopic Mass: 305.89201044
• SMILES: c1(C(F)(F)F)c(ccc(c1)I)Cl
• Canonical SMILES: Ic1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF3I/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H
• InChIKey: MCIFWVOVVPVBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-iodo-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-iodo-2-(trifluoromethyl)benzene
• Synonyms: 1-chloro-4-iodo-2-(trifluoromethyl)benzene

Database IDs

• CAS Number: 260355-20-2
• MDL Number: MFCD09037801
• PubChem SID: 164303027
• PubChem CID: 43145392

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3840833
• LogD (pH = 7.4): 4.3840833
• Log P: 4.3840833
• Molar Refractivity: 50.199 cm^3
• Polarizability: 19.076956 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.661

Product Information

• Purity: 95%; 95+%