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

• ChemBase ID: 6700
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
• InChIKey: MAAFHLOZHBKYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methoxy-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 3-Nitro-4-methoxy-α,α,α-trifluorotoluene; 4-Methoxy-3-nitrobenzotrifluoride; 4-Methoxy-3-nitrobenzotrifluoride; 4-Methoxy-3-nitrobenzotrifluoride 98%; 2-NITRO-4-TRIFLUOROMETHYLANISOLE; 4-Methoxy-3-nitrobenzotrifluoride; 2-Nitro-4-(trifluoromethyl)anisole; 3-硝基-4-甲氧基-α,α,α-三氟甲苯; 4-甲氧基-3-硝基三氟甲苯

Database IDs

• CAS Number: 394-25-2
• EC Number: 206-891-4
• MDL Number: MFCD00007099
• Beilstein Number: 2127954
• PubChem SID: 160970007; 24853357
• PubChem CID: 96748

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: 16.200893 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-49°C; 47-49 °C(lit.); 47-49°C
• Boiling Point: 152-153 °C/28 mmHg(lit.); 96-98°C/0.8mm; 96-98°C/0.6mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; R:34
• Safety Statements: 20-26-36/37/39-45-60; 22-26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3261 8/PG 2

Product Information

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

DETAILS

MP Biomedicals - 05216400

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05208489

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222828

Packaging
5 g in glass bottle