1,2,3,4-tetrafluorobenzene

• ChemBase ID: 8083
• Molecular Formular: C6H2F4
• Molecular Mass: 150.0736928
• Monoisotopic Mass: 150.00926294
• SMILES: c1(F)c(F)c(F)ccc1F
• Canonical SMILES: Fc1c(F)ccc(c1F)F
• InChI: InChI=1S/C6H2F4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
• InChIKey: SOZFIIXUNAKEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrafluorobenzene
• IUPAC Traditional name: 1,2,3,4-tetrafluorobenzene
• Synonyms: 1,2,3,4-Tetrafluorobenzene 99%; 1,2,3,4-Tetrafluorobenzene; 1,2,3,4-Tetrafluorobenzene; 1,2,3,4-四氟苯

Database IDs

• CAS Number: 551-62-2
• EC Number: 208-997-6
• MDL Number: MFCD00000285
• Beilstein Number: 1910024
• PubChem SID: 160971390; 24899942
• PubChem CID: 11084

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: 9.579436 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -42 - -40°C; -42 °C(lit.); -42°C; -42°C
• Boiling Point: 94-96°C; 95 °C(lit.); 95°C
• Flash Point: 20 °C; 20°C(69°F); 4°C; 68 °F
• Density: 1.4; 1.4 g/mL at 25 °C(lit.); 1.400
• Refractive Index: 1.4021; 1.4080; n20/D 1.408(lit.)
• Hydrophobicity(logP): 2.504

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39; 7-26-33-37-43-60
• 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: 95%; 99%; 99+%
• Empirical Formula (Hill Notation): C6H2F4

DETAILS

Sigma Aldrich - T11630

Packaging
1, 5 g in glass bottle