1,4-difluorobenzene

• ChemBase ID: 9064
• Molecular Formular: C6H4F2
• Molecular Mass: 114.0927664
• Monoisotopic Mass: 114.02810657
• SMILES: Fc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)F
• InChI: InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChIKey: QUGUFLJIAFISSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluorobenzene
• IUPAC Traditional name: 1,4-difluorobenzene
• Synonyms: 1,4-Difluorobenzene; 1,4-Difluorobenzene; 1,4-Difluorobenzene 99%; p-Difluorobenzene; 1,4-二氟苯

Database IDs

• CAS Number: 540-36-3
• EC Number: 208-742-9
• MDL Number: MFCD00000344
• Beilstein Number: 1904541
• Merck Index: 143148
• PubChem SID: 24862793; 24893325; 160972371; 24867755
• PubChem CID: 10892

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2586496
• LogD (pH = 7.4): 2.2586496
• Log P: 2.2586496
• Molar Refractivity: 26.4908 cm^3
• Polarizability: 9.740691 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 °C(lit.); -13°C; -13°C
• Boiling Point: 88-89 °C(lit.); 88-89°C; 88-89°C
• Flash Point: 2 °C; 2°C; 2°C(35°F); 35.6 °F
• Density: 1.11 g/mL at 25 °C(lit.); 1.110; 1.149; 1.166
• Refractive Index: 1.441; 1.4410; n20/D 1.441; n20/D 1.441(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Highly Flammable/Harmful/Moisture Sensitive/Store under Argon
• RTECS: CZ5658000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20; 11-36
• Safety Statements: 16-23-26-33; 16-29-33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H319
• GHS Precautionary statements: P210; P210-P260-P233-P243-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: ≥98.0% (GC); ≥99%; 97%; 98%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C6H4F2

DETAILS

Sigma Aldrich - D102202

Packaging
25, 100 g in glass bottle

REFERENCES

• For conditions for lithiation to give 2,5-difluorophenyllithium, see: Synlett, 1646 (2004).