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

• ChemBase ID: 94978
• Molecular Formular: C7H3ClF3IO
• Molecular Mass: 322.4507996
• Monoisotopic Mass: 321.88692506
• SMILES: Ic1c(cc(cc1)OC(F)(F)F)Cl
• Canonical SMILES: Ic1ccc(cc1Cl)OC(F)(F)F
• InChI: InChI=1S/C7H3ClF3IO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H
• InChIKey: NFAJTTNPYSKSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-iodo-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-chloro-1-iodo-4-(trifluoromethoxy)benzene
• Synonyms: 3-Chloro-4-iodo-alpha,alpha,alpha-trifluoroanisole; 2-Chloro-4-(trifluoromethoxy)iodobenzene 99%; 2-Chloro-4-(trifluoromethoxy)iodobenzene

Database IDs

• MDL Number: MFCD08458089
• PubChem SID: 162081630
• PubChem CID: 26985436

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9373465
• LogD (pH = 7.4): 4.9373465
• Log P: 4.9373465
• Molar Refractivity: 47.2956 cm^3
• Polarizability: 19.90277 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold