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

• ChemBase ID: 7628
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: c1(ccc(c(c1)C(F)(F)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
• InChIKey: DNTHMWUMRGOJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-nitro-2-(trifluoromethyl)benzene
• Synonyms: 1-Fluoro-4-nitro-2-(trifluoromethyl)benzene; 5-Nitro-α,α,α,2-tetrafluorotoluene; 2-Fluoro-5-nitrobenzotrifluoride; 2-Fluoro-5-nitrobenzotrifluoride 98%; 2-Fluoro-5-nitrobenzotrifluoride; 2-三氟甲基-4-硝基氟苯; 2-氟-5-硝基三氟甲苯

Database IDs

• CAS Number: 400-74-8
• EC Number: 206-925-8
• MDL Number: MFCD00024576
• Beilstein Number: 1881423
• PubChem SID: 24862583; 160970935
• PubChem CID: 94954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9337804
• LogD (pH = 7.4): 2.9337804
• Log P: 2.9337804
• Molar Refractivity: 38.5686 cm^3
• Polarizability: 13.6077 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C/20mm; 105-110 °C/25 mmHg(lit.); 105-110°C/25mm
• Flash Point: 197.6 °F; 91°C; 91°C(195°F); 92 °C
• Density: 1.522; 1.522 g/mL at 25 °C(lit.)
• Refractive Index: 1.465; 1.4650; n20/D 1.465(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, TOXIC
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-28-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: FC6H3(NO2)CF3

DETAILS

Sigma Aldrich - 365823

Packaging
5, 25 g in glass bottle