4-methoxy-2-nitro-1-(trifluoromethyl)benzene

• ChemBase ID: 69251
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: c1(c(cc(cc1)OC)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-15-5-2-3-6(8(9,10)11)7(4-5)12(13)14/h2-4H,1H3
• InChIKey: KCOIUQMLFCNNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-nitro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-methoxy-2-nitro-1-(trifluoromethyl)benzene
• Synonyms: 4-Methoxy-2-nitro-1-(trifluoromethyl)benzene

Database IDs

• CAS Number: 25889-37-6
• MDL Number: MFCD11848539
• PubChem SID: 162034978
• PubChem CID: 23235173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.633407
• LogD (pH = 7.4): 2.633407
• Log P: 2.633407
• Molar Refractivity: 44.8154 cm^3
• Polarizability: 16.19955 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%