1,2,3-trifluoro-4-nitrobenzene

• ChemBase ID: 8256
• Molecular Formular: C6H2F3NO2
• Molecular Mass: 177.0807896
• Monoisotopic Mass: 177.00376297
• SMILES: c1c(c(c(c(c1)[N+](=O)[O-])F)F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C6H2F3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
• InChIKey: ARCACZWMYGILNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-4-nitrobenzene
• IUPAC Traditional name: 1,2,3-trifluoro-4-nitrobenzene
• Synonyms: 4-Nitro-1,2,3-trifluorobenzene; 2,3,4-Trifluoronitrobenzene 99%; 1,2,3-Trifluoro-4-nitrobenzene; 2,3,4-Trifluoronitrobenzene; 1-Nitro-2,3,4-trifluorobenzene; 2,3,4-Trifluoronitrobenzene; 1,2,3-Trifluoro-4-nitrobenzene; 2,3,4-Trifluoronitrobenzene; 1,2,3-trifluoro-4-nitrobenzene; 1,2,3-三氟-4-硝基苯; 4-硝基-1,2,3-三氟苯; 2,3,4-三氟硝基苯; 1,2,3-三氟-4-硝基苯

Database IDs

• CAS Number: 771-69-7
• EC Number: 212-238-4
• MDL Number: MFCD00041546
• Beilstein Number: 2449746
• PubChem SID: 160971563; 24860539
• PubChem CID: 69871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3413358
• LogD (pH = 7.4): 2.3413358
• Log P: 2.3413358
• Molar Refractivity: 33.0277 cm^3
• Polarizability: 11.809076 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-93°C/20mm; 92 °C/20 mmHg(lit.); 92°C/20mm
• Flash Point: 199.4 °F; 93 °C; 93°C; 93°C(199°F)
• Density: 1.541; 1.541 g/mL at 25 °C(lit.)
• Refractive Index: 1.492; 1.4920; n20/D 1.492(lit.)
• Hydrophobicity(logP): 1.874

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: F3C6H2NO2

DETAILS

Sigma Aldrich - 338362

Packaging
5, 25 g in glass bottle