1,2,3,5-tetrafluorobenzene

• ChemBase ID: 99203
• Molecular Formular: C6H2F4
• Molecular Mass: 150.0736928
• Monoisotopic Mass: 150.00926294
• SMILES: Fc1c(c(cc(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C6H2F4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
• InChIKey: UHHYOKRQTQBKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,5-tetrafluorobenzene
• IUPAC Traditional name: 1,2,3,5-tetrafluorobenzene
• Synonyms: 1,2,3,5-Tetrafluorobenzene 97%; 1,2,3,5-TETRAFLUOROBENZENE; 1,2,3,5-Tetrafluorobenzene; 1,2,3,5-四氟苯

Database IDs

• CAS Number: 2367-82-0
• EC Number: 219-126-4
• MDL Number: MFCD00000302
• PubChem SID: 162085493; 24858471
• PubChem CID: 16910

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5440536
• LogD (pH = 7.4): 2.5440536
• Log P: 2.5440536
• Molar Refractivity: 26.9236 cm^3
• Polarizability: 9.581178 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83 °C(lit.); 83°C
• Flash Point: 39.2 °F; 4 °C
• Density: 1.393; 1.393 g/mL at 25 °C(lit.)
• Refractive Index: 1.404; n20/D 1.404(lit.)

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: 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: 85%; 95%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H2F4

DETAILS

MP Biomedicals - 05221524

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 306029

Packaging
5 g in ampule