1,2,4-trifluorobenzene

• ChemBase ID: 8197
• Molecular Formular: C6H3F3
• Molecular Mass: 132.0832296
• Monoisotopic Mass: 132.01868476
• SMILES: c1c(F)c(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)F
• InChI: InChI=1S/C6H3F3/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: PEBWOGPSYUIOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trifluorobenzene
• IUPAC Traditional name: benzene, 1,2,4-trifluoro-
• Synonyms: 1,2,4-Trifluorobenzene; 1,2,4-Trifluorobenzene 99%; 1,2,4-Trifluorobenzene; 1,2,4-三氟苯

Database IDs

• CAS Number: 367-23-7
• EC Number: 206-684-9
• MDL Number: MFCD00000305
• Beilstein Number: 2042865
• PubChem SID: 160971504; 24851801
• PubChem CID: 67773

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4013517
• LogD (pH = 7.4): 2.4013517
• Log P: 2.4013517
• Molar Refractivity: 26.7072 cm^3
• Polarizability: 9.620447 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88 °C/759 mmHg(lit.); 88°C/759mm; 89-91°C; 89-91°C
• Flash Point: 39.2 °F; 4 °C; 4°C; 4°C(39°F)
• Density: 1.264; 1.264 g/mL at 25 °C(lit.)
• Refractive Index: 1.423; 1.4230; n20/D 1.423(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN2387
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36; 9-16-23-26-33-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-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 1993 3/PG 2

Product Information

• Purity: 98%; 98+%
• Empirical Formula (Hill Notation): C6H3F3

DETAILS

Sigma Aldrich - 196843

Packaging
5, 25 g in glass bottle