3,4,5-trifluoro-2-nitrobenzoyl chloride

• ChemBase ID: 97081
• Molecular Formular: C7HClF3NO3
• Molecular Mass: 239.5359496
• Monoisotopic Mass: 238.95970524
• SMILES: Fc1cc(c(c(c1F)F)[N+](=O)[O-])C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(F)c(c(c1[N+](=O)[O-])F)F
• InChI: InChI=1S/C7HClF3NO3/c8-7(13)2-1-3(9)4(10)5(11)6(2)12(14)15/h1H
• InChIKey: AQWSIWXYNSYACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluoro-2-nitrobenzoyl chloride
• IUPAC Traditional name: 3,4,5-trifluoro-2-nitrobenzoyl chloride
• Synonyms: 2-Nitro-3,4,5-trifluorobenzoyl chloride

Database IDs

• MDL Number: MFCD03094231
• PubChem SID: 162083705
• PubChem CID: 2775766

CALCULATED PROPERTIES

• Acid pKa: 19.907057
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5322483
• LogD (pH = 7.4): 2.5322483
• Log P: 2.5322483
• Molar Refractivity: 45.1466 cm^3
• Polarizability: 15.798175 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive