2-methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 99234
• Molecular Formular: C9H7F4NO3
• Molecular Mass: 253.1503928
• Monoisotopic Mass: 253.03620597
• SMILES: O(c1c(cc(cc1)[N+](=O)[O-])C)C(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccc(cc1C)[N+](=O)[O-])(F)F)F
• InChI: InChI=1S/C9H7F4NO3/c1-5-4-6(14(15)16)2-3-7(5)17-9(12,13)8(10)11/h2-4,8H,1H3
• InChIKey: JHPMFMSCHNLTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 2-methyl-4-nitro-1-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 2-(1,1,2,2-Tetrafluoroethoxy)-5-nitrotoluene 95%

Database IDs

• CAS Number: 28202-30-4
• MDL Number: MFCD00047716
• PubChem SID: 162085521
• PubChem CID: 119891

CALCULATED PROPERTIES

• Acid pKa: 18.811716
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5834546
• LogD (pH = 7.4): 3.5834546
• Log P: 3.5834546
• Molar Refractivity: 50.0126 cm^3
• Polarizability: 17.876696 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.44

Safety Information

• Storage Warning: Irritant