1,2,3-trifluoro-5-nitrobenzene

• ChemBase ID: 70536
• Molecular Formular: C6H2F3NO2
• Molecular Mass: 177.0807896
• Monoisotopic Mass: 177.00376297
• SMILES: c1(c(c(cc(c1)[N+](=O)[O-])F)F)F
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
• InChIKey: PTTUMBGORBMNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66684-58-0
• EC Number: 266-447-0
• MDL Number: MFCD00456803
• Beilstein Number: 2455018
• PubChem SID: 24884248; 162036251
• PubChem CID: 2782793

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: 11.808402 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.624249

PROPERTIES

Physical Property

• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.517; 1.517 g/mL at 25 °C(lit.); 1.52
• Refractive Index: 1.4855; 1.4860; n20/D 1.486(lit.)
• Hydrophobicity(logP): 2.174

Safety Information

• Storage Warning: IRRITANT; Toxic
• 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
• Safety Statements: 26-36/37; 45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P264-P301 + P310
• 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%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H2F3NO2

DETAILS

Sigma Aldrich - 656917

Packaging
5, 25 g in glass bottle