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

• ChemBase ID: 180268
• Molecular Formular: C8H5BrF3I
• Molecular Mass: 364.9289796
• Monoisotopic Mass: 363.85714482
• SMILES: C(c1cc(c(cc1)I)CBr)(F)(F)F
• Canonical SMILES: BrCc1cc(ccc1I)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3I/c9-4-5-3-6(8(10,11)12)1-2-7(5)13/h1-3H,4H2
• InChIKey: YEVQZPWSVWZAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-iodo-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(bromomethyl)-1-iodo-4-(trifluoromethyl)benzene
• Synonyms: 2-Iodo-5-(trifluoromethyl)benzyl bromide; 2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene

Database IDs

• CAS Number: 702641-06-3
• MDL Number: MFCD11849937
• PubChem SID: 164236178
• PubChem CID: 18451534

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5527763
• LogD (pH = 7.4): 4.5527763
• Log P: 4.5527763
• Molar Refractivity: 58.2446 cm^3
• Polarizability: 21.944336 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%