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

• ChemBase ID: 69203
• Molecular Formular: C7H3BrF3IO
• Molecular Mass: 366.9017996
• Monoisotopic Mass: 365.83640938
• SMILES: c1(c(cc(cc1)Br)OC(F)(F)F)I
• Canonical SMILES: FC(Oc1cc(Br)ccc1I)(F)F
• InChI: InChI=1S/C7H3BrF3IO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H
• InChIKey: IGWVTCXEZVURNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-iodo-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-bromo-1-iodo-2-(trifluoromethoxy)benzene
• Synonyms: 4-Bromo-2-(trifluoromethoxy)iodobenzene; 4-Bromo-1-iodo-2-(trifluoromethoxy)benzene; 4-Bromo-2-(trifluoromethoxy)iodobenzene 97%

Database IDs

• CAS Number: 175278-12-3
• MDL Number: MFCD00179334
• PubChem SID: 162034932
• PubChem CID: 2736422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1020546
• LogD (pH = 7.4): 5.1020546
• Log P: 5.1020546
• Molar Refractivity: 50.1136 cm^3
• Polarizability: 21.129913 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~26°C
• Boiling Point: 112-114°C/15mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%