1,2-difluorobenzene

• ChemBase ID: 9065
• Molecular Formular: C6H4F2
• Molecular Mass: 114.0927664
• Monoisotopic Mass: 114.02810657
• SMILES: c1ccc(c(c1)F)F
• Canonical SMILES: Fc1ccccc1F
• InChI: InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H
• InChIKey: GOYDNIKZWGIXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluorobenzene
• IUPAC Traditional name: 1,2-difluorobenzene
• Synonyms: 1,2-Difluorobenzene 98%; 1,2-Difluorobenzene; 1,2-difluoro-benzene; o-difluorobenzene; ortho-difluorobenzene; 1,2-Difluorobenzene; NSC 10275; 1,2-二氟代苯; 1,2-二氟苯

Database IDs

• CAS Number: 367-11-3
• EC Number: 206-680-7
• MDL Number: MFCD00000284
• Beilstein Number: 1905113
• PubChem SID: 24862941; 24847704; 160972372
• PubChem CID: 9706
• CHEBI ID: 38583
• Chemspider ID: 9325
• Wikipedia Title: 1,2-Difluorobenzene

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: 9.73834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: (insoluble) 1.14 g/L in water
• Apperance: colorless liquid
• Melting Point: -34 °C(lit.); -34°C; -34°C
• Boiling Point: 92 °C(lit.); 92°C; 92-94°C
• Flash Point: 1 °C; 1°C; 1°C(33°F); 33.8 °F
• Density: 1.158; 1.158 g/mL at 25 °C(lit.); 1.1599 g/cm^3; 1.171
• Refractive Index: 1.443; 1.4430; 1.4440; n20/D 1.443(lit.); n20/D 1.445

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Harmful
• RTECS: CZ5655000
• 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; 7-16-29-33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H319
• GHS Precautionary statements: P210; P210-P260-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: ≥96.0% (GC); 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C6H4F2

DETAILS

Apollo Scientific Ltd - PC2620

J.Chem.Soc., Perkin 1, 2729 (1995): a study of various lithiation conditions. Lithiation occurs at meta-position.

Sigma Aldrich - 126152

Packaging
10, 50 g in glass bottle
Application
Solvent useful for electrochemical studies on transition metal complexes.1

Toronto Research Chemicals - D445655

1,2-Difluorobenzene is used in electrochemical analysis of transition metal complexes. 1,2-difluorobenzene is also a potent inhibitor of NMDA receptor.

REFERENCES

• O'toole, T.R. et al.: Inorg. Chem., 28, 3923 (1989)
• Eger, E.I. et al.: Anesth. Analg., 102, 1397 (1989)
• Lithiation occurs at the 3-position. For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).