1-chloro-4-nitro-2,5-bis(trifluoromethyl)benzene

• ChemBase ID: 94722
• Molecular Formular: C8H2ClF6NO2
• Molecular Mass: 293.5503992
• Monoisotopic Mass: 292.96782531
• SMILES: Clc1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1C(F)(F)F)Cl)C(F)(F)F
• InChI: InChI=1S/C8H2ClF6NO2/c9-5-1-4(8(13,14)15)6(16(17)18)2-3(5)7(10,11)12/h1-2H
• InChIKey: KHICYKUYUSBTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-nitro-2,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-nitro-2,5-bis(trifluoromethyl)benzene
• Synonyms: 2,5-Bis(trifluoromethyl)-4-chloronitrobenzene 98%

Database IDs

• MDL Number: MFCD04972679
• PubChem SID: 162081376
• PubChem CID: 40427084

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: 17.460266 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant