1,2,4,5-tetrafluorobenzene

• ChemBase ID: 8080
• Molecular Formular: C6H2F4
• Molecular Mass: 150.0736928
• Monoisotopic Mass: 150.00926294
• SMILES: c1(c(cc(c(c1)F)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1F)F
• InChI: InChI=1S/C6H2F4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
• InChIKey: SDXUIOOHCIQXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluorobenzene
• IUPAC Traditional name: 1,2,4,5-tetrafluorobenzene
• Synonyms: 1,2,4,5-Tetrafluorobenzene 99%; 1,2,4,5-Tetrafluorobenzene; 1,2,4,5-Tetrafluorobenzene; 1,2,4,5-四氟苯

Database IDs

• CAS Number: 327-54-8
• EC Number: 206-319-3
• MDL Number: MFCD00000307
• Beilstein Number: 1909052
• PubChem SID: 160971387; 24899943
• PubChem CID: 9474

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: 9.581518 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3-5°C; 3-5°C; 4 - 6°C; 4 °C(lit.); 4°C
• Boiling Point: 90 °C(lit.); 90°C; 90°C
• Flash Point: 16 °C; 16°C; 16°C(60°F); 60.8 °F
• Density: 1.344; 1.344 g/mL at 25 °C(lit.); 1.430
• Refractive Index: 1.407; 1.4070; n20/D 1.407(lit.)
• Hydrophobicity(logP): 2.574

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; R:36/37/38
• Safety Statements: 16-26-29-33-37; 16-26-36/37/39; S:20-25-26-37/39
• 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: ≥99%; 95%; 99%
• Empirical Formula (Hill Notation): C6H2F4

DETAILS

MP Biomedicals - 05221488

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T11657

Packaging
5 g in glass bottle