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

• ChemBase ID: 290001
• Molecular Formular: C7H3ClF3NO3
• Molecular Mass: 241.5518296
• Monoisotopic Mass: 240.9753553
• SMILES: FC(F)(F)Oc1ccc(Cl)c([N+](=O)[O-])c1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)OC(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO3/c8-5-2-1-4(15-7(9,10)11)3-6(5)12(13)14/h1-3H
• InChIKey: WMEHRJJXMQRTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588-09-0
• PubChem SID: 180675532
• PubChem CID: 23297211

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: 40.2536 cm^3
• Polarizability: 16.49704 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%