4-ethynyl-1,2-difluorobenzene

• ChemBase ID: 94048
• Molecular Formular: C8H4F2
• Molecular Mass: 138.1141664
• Monoisotopic Mass: 138.02810657
• SMILES: Fc1c(ccc(c1)C#C)F
• Canonical SMILES: C#Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H4F2/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H
• InChIKey: XFPAOXIWRDDQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-1,2-difluorobenzene
• IUPAC Traditional name: 4-ethynyl-1,2-difluorobenzene
• Synonyms: 1,2-Difluoro-4-ethynylbenzene; 3,4-Difluorophenylacetylene 95%; 4-Ethynyl-1,2-difluorobenzene; 3,4-Difluorophenylacetylene; 3,4-Difluoro-1-ethynylbenzene; 3,4-Difluorophenylacetylene; 4-乙炔基-1,2-二氟苯; 3,4-二氟苯乙炔

Database IDs

• CAS Number: 143874-13-9
• MDL Number: MFCD08059511
• PubChem SID: 24885132; 162080703
• PubChem CID: 13878454

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4094849
• LogD (pH = 7.4): 2.4094849
• Log P: 2.4094849
• Molar Refractivity: 31.6631 cm^3
• Polarizability: 12.285867 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54°C/2mm
• Flash Point: 44.6 °F; 7 °C; 7.22°C
• Density: 1.144 g/mL at 25 °C
• Refractive Index: 1.4902; n20/D 1.4902

Safety Information

• Storage Warning: Highly Flammable
• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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: 90%
• Empirical Formula (Hill Notation): C8H4F2

DETAILS

Sigma Aldrich - 672882

Packaging
1 g in glass bottle

Toronto Research Chemicals - D446010

A fundamental building block used in organic synthesis for the preparation of metalated and metal-free tetraalkynyl-substituted phthalocyanines, and 3,5-substituted enones etc.

REFERENCES

• Youssef, T., et al.: Polyhedron, 29, 1776 (2010)
• Khalaf, J., et al.: ACS Comb. Sci., 13, 351 (2010)