4-iodo-3-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 100626
• Molecular Formular: C8H3ClF3IO
• Molecular Mass: 334.4614996
• Monoisotopic Mass: 333.88692506
• SMILES: FC(c1c(ccc(c1)C(=O)Cl)I)(F)F
• Canonical SMILES: ClC(=O)c1ccc(c(c1)C(F)(F)F)I
• InChI: InChI=1S/C8H3ClF3IO/c9-7(14)4-1-2-6(13)5(3-4)8(10,11)12/h1-3H
• InChIKey: PWGGMUYRAPCVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 4-iodo-3-(trifluoromethyl)benzoyl chloride
• Synonyms: 4-Iodo-3-(trifluoromethyl)benzoyl chloride

Database IDs

• MDL Number: MFCD08458133
• PubChem SID: 162087801
• PubChem CID: 26986324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9709513
• LogD (pH = 7.4): 3.9709513
• Log P: 3.9709513
• Molar Refractivity: 56.5089 cm^3
• Polarizability: 21.033445 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive