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

• ChemBase ID: 98768
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: O(c1cc(c(cc1)[N+](=O)[O-])C(F)(F)F)C
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6F3NO3/c1-15-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
• InChIKey: RBEXRIBHQSUANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-methoxy-1-nitro-2-(trifluoromethyl)benzene
• Synonyms: 4-Nitro-3-(trifluoromethyl)anisole; 5-Methoxy-2-nitrobenzotrifluoride 98%

Database IDs

• CAS Number: 344-39-8
• PubChem SID: 162085135
• PubChem CID: 548517

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: 16.19899 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant