1-methoxy-3-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 11771
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: c1(cc(cc(c1)C(F)(F)F)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H6F3NO3/c1-15-7-3-5(8(9,10)11)2-6(4-7)12(13)14/h2-4H,1H3
• InChIKey: NCPVPJVRLLHBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methoxy-3-nitro-5-(trifluoromethyl)benzene
• Synonyms: 3-Methoxy-5-nitrobenzotrifluoride; 3-Methoxy-5-nitrobenzotrifluoride; 3-Methoxy-5-nitrobenzotrifluoride 99%; 3-甲氧基-5-硝基三氟甲苯

Database IDs

• CAS Number: 328-79-0
• MDL Number: MFCD00010446
• PubChem SID: 24858138; 160975078
• PubChem CID: 520597

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: 16.198572 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35°C; 36-38 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CH3OC6H3(NO2)CF3

DETAILS

Sigma Aldrich - 303674

Packaging
5 g in poly bottle