1,3,5-trifluoro-2-nitrobenzene

• ChemBase ID: 8254
• Molecular Formular: C6H2F3NO2
• Molecular Mass: 177.0807896
• Monoisotopic Mass: 177.00376297
• SMILES: c1c(cc(c(c1F)[N+](=O)[O-])F)F
• Canonical SMILES: Fc1cc(F)cc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C6H2F3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
• InChIKey: PWRFDGYYJWQIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2-nitrobenzene
• IUPAC Traditional name: 1,3,5-trifluoro-2-nitrobenzene
• Synonyms: 2,4,6-Trifluoronitrobenzene 98%; 1,3,5-Trifluoro-2-nitrobenzene; 2,4,6-Trifluoronitrobenzene; 1,3,5-trifluoro-2-nitrobenzene; 2-Nitro-1,3,5-trifluorobenzene; 2,4,6-Trifluoronitrobenzene; 1,3,5-Trifluoro-2-nitrobenzene; 2,4,6-Trifluoronitrobenzene; 1,3,5-三氟-2-硝基苯; 2,4,6-三氟硝基苯; 1,3,5-三氟-2-硝基苯

Database IDs

• CAS Number: 315-14-0
• EC Number: 206-248-8
• MDL Number: MFCD00014687
• Beilstein Number: 2106869
• PubChem SID: 24855835; 160971561
• PubChem CID: 67567

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: 11.813338 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2-5°C; 3 - 5°C; 3.5 °C(lit.); 3.5°C
• Boiling Point: 171-172°C; 172°C; 182-185 °C(lit.); 182-185°C
• Flash Point: 172.4 °F; 77°C(170°F); 78 °C; 78°C
• Density: 1.514; 1.514 g/mL at 25 °C(lit.)
• Refractive Index: 1.477; 1.4790; n20/D 1.477(lit.)
• Hydrophobicity(logP): 1.714

Safety Information

• Storage Warning: IRRITANT; 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%
• Linear Formula: F3C6H2NO2

DETAILS

Sigma Aldrich - 261807

Packaging
5 g in glass bottle