2,4-dinitro-1-(trifluoromethoxy)benzene

• ChemBase ID: 9549
• Molecular Formular: C7H3F3N2O5
• Molecular Mass: 252.1043296
• Monoisotopic Mass: 251.99940587
• SMILES: c1cc(cc(c1OC(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F3N2O5/c8-7(9,10)17-6-2-1-4(11(13)14)3-5(6)12(15)16/h1-3H
• InChIKey: KYUUZCUXYXNPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2,4-dinitro-1-(trifluoromethoxy)benzene
• Synonyms: 2,4-Dinitro(trifluoromethoxy)benzene 98%; 2,4-Dinitro(trifluoromethoxy)benzene; 2,4-Dinitro-1-(trifluoromethoxy)benzene; 2,4-二硝基(三氟甲氧基)苯; 2,4-二硝基三氟甲氧基苯

Database IDs

• CAS Number: 655-07-2
• MDL Number: MFCD00042268
• PubChem SID: 160972856; 24879006
• PubChem CID: 2737131

CALCULATED PROPERTIES

• Acid pKa: 18.732208
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2843258
• LogD (pH = 7.4): 3.2843258
• Log P: 3.2843258
• Molar Refractivity: 41.7693 cm^3
• Polarizability: 16.659931 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -21°C; -21°C
• Boiling Point: 273-274 °C(lit.); 273-274°C; 273-274°C; 96-98°C/0.5mm
• Flash Point: >110°C; 154°C(309°F); 176 °C; 348.8 °F
• Density: 1.623; 1.623 g/mL at 25 °C(lit.)
• Refractive Index: 1.500; n20/D 1.500(lit.)

Safety Information

• Storage Warning: TOXIC, CORROSIVE; Very Toxic/Corrosive
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2927; UN2927
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 24-28-34; 28-34
• Safety Statements: 23-26-27/28-36/37/39-45; 26-28-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H314-H318; H300-H314-H413
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P264-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3OC6H3(NO2)2

DETAILS

Sigma Aldrich - 548022

Packaging
10 g in glass bottle