1-(15N)nitro-4-(trifluoromethoxy)benzene

• ChemBase ID: 179078
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 208.1001785
• Monoisotopic Mass: 208.01136255
• SMILES: c1c(ccc(c1)OC(F)(F)F)[15N+](=O)[O-]
• Canonical SMILES: FC(Oc1ccc(cc1)[15N+](=O)[O-])(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H/i11+1
• InChIKey: UBEIKVUMDBCCRW-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^1^5N)nitro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(^1^5N)nitro-4-(trifluoromethoxy)benzene
• Synonyms: 1-Nitro-4-(trifluoromethoxy)benzene-15N; α,α,α-Trifluoro-p-nitro-anisole-15N; 4-(Trifluoromethoxy)nitrobenzene-15N

Database IDs

• PubChem SID: 164234988
• PubChem CID: 71752759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3443415
• LogD (pH = 7.4): 3.3443415
• Log P: 3.3443415
• Molar Refractivity: 36.453 cm^3
• Polarizability: 14.453626 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Liquid

DETAILS

Toronto Research Chemicals - T790852

Intermediate in the production of labelled Riluzole