2-chloro-4-nitro-1-(trifluoromethoxy)benzene

• ChemBase ID: 180070
• Molecular Formular: C7H3ClF3NO3
• Molecular Mass: 241.5518296
• Monoisotopic Mass: 240.9753553
• SMILES: c1(cc(c(cc1)OC(F)(F)F)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClF3NO3/c8-5-3-4(12(13)14)1-2-6(5)15-7(9,10)11/h1-3H
• InChIKey: XPGDBZMLVQPKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-chloro-4-nitro-1-(trifluoromethoxy)benzene
• Synonyms: 3-Chloro-4-(trifluoromethoxy)nitrobenzene

Database IDs

• CAS Number: 158579-81-8
• PubChem SID: 164235980
• PubChem CID: 15528754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9483862
• LogD (pH = 7.4): 3.9483862
• Log P: 3.9483862
• Molar Refractivity: 41.2578 cm^3
• Polarizability: 16.493124 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true