1,2,4-trifluoro-5-nitrobenzene

• ChemBase ID: 8255
• Molecular Formular: C6H2F3NO2
• Molecular Mass: 177.0807896
• Monoisotopic Mass: 177.00376297
• SMILES: c1(c(cc(c(c1)[N+](=O)[O-])F)F)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(cc1F)F
• InChI: InChI=1S/C6H2F3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
• InChIKey: ROJNMGYMBLNTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2105-61-5
• EC Number: 218-281-5
• MDL Number: MFCD00007051
• Beilstein Number: 2504370
• PubChem SID: 160971562; 24855674
• PubChem CID: 75012

CALCULATED PROPERTIES

• Acid pKa: 18.885296
• 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: 11.811243 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -11 °C(lit.); -11°C; -11°C; -13 - -11°C
• Boiling Point: 194-195 °C(lit.); 194-195°C/760mm; 195°C; 81-82°C/30mm
• Flash Point: 192.2 °F; 89 °C; 89°C; 89°C(192°F)
• Density: 1.544; 1.544 g/mL at 25 °C(lit.)
• Refractive Index: 1.4938; 1.4943; n20/D 1.4943(lit.)
• Hydrophobicity(logP): 1.944

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR; Toxic/Harmful/Irritant/Lachrymatory
• European Hazard Symbols: Toxic (T); X
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/38; 25-36/37/38
• Safety Statements: 26-36/37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H331-H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

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

DETAILS

MP Biomedicals - 05225707

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 258970

Packaging
5 g in glass bottle