2-chloro-1-nitro-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 94723
• Molecular Formular: C8H2ClF6NO2
• Molecular Mass: 293.5503992
• Monoisotopic Mass: 292.96782531
• SMILES: Clc1c(cc(cc1C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Cl)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2ClF6NO2/c9-6-4(8(13,14)15)1-3(7(10,11)12)2-5(6)16(17)18/h1-2H
• InChIKey: OCRFDZOBCZLPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-nitro-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1-nitro-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)-2-chloronitrobenzene 98%

Database IDs

• CAS Number: 654-55-7
• MDL Number: MFCD04972677
• PubChem SID: 162081377
• PubChem CID: 10803688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2729716
• LogD (pH = 7.4): 4.2729716
• Log P: 4.2729716
• Molar Refractivity: 50.1349 cm^3
• Polarizability: 17.481031 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant