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

• ChemBase ID: 42950
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: [N+](=O)(c1cc(c(C(F)(F)F)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6F3NO3/c1-15-7-4-5(12(13)14)2-3-6(7)8(9,10)11/h2-4H,1H3
• InChIKey: UDEARCRKLPPYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 453560-74-2
• MDL Number: MFCD04112485
• PubChem SID: 162047713
• PubChem CID: 17755961

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: 45.8196 cm^3
• Polarizability: 16.199093 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48 °C; 46-48°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%