1-ethynyl-4-fluorobenzene

• ChemBase ID: 64321
• Molecular Formular: C8H5F
• Molecular Mass: 120.1237032
• Monoisotopic Mass: 120.03752838
• SMILES: C(#C)c1ccc(F)cc1
• Canonical SMILES: C#Cc1ccc(cc1)F
• InChI: InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
• InChIKey: QXSWHQGIEKUBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-fluorobenzene
• IUPAC Traditional name: 1-ethynyl-4-fluorobenzene
• Synonyms: 1-Ethynyl-4-fluorobenzene; 4-Fluorophenylacetylene; 1-Ethynyl-4-fluoro-benzene; 1-Fluoro-4-ethynylbenzene; 1-ethynyl-4-fluorobenzene; 1-Ethynyl-4-fluorobenzene; 4-Fluorophenylacetylene 98%; 4-Fluorophenylacetylene; 1-Ethynyl-4-fluoro-benzene; 1-乙炔基-4-氟苯; 4-氟苯乙炔

Database IDs

• CAS Number: 766-98-3
• MDL Number: MFCD00168823
• Beilstein Number: 1099285
• PubChem SID: 24865238; 162030060
• PubChem CID: 522627

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.266783
• LogD (pH = 7.4): 2.266783
• Log P: 2.266783
• Molar Refractivity: 31.4467 cm^3
• Polarizability: 12.551309 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether; Ethanol
• Apperance: White Crystalline Solid
• Melting Point: 26 - 27°C; 26-27 °C(lit.); 26-28°C; 27-28°C; 27-28°C
• Boiling Point: 49-50°C/about 25 mm; 55-56 °C/40 mmHg(lit.); 55-56°C; 55-56°C/40mm; 55-56°C/40mm
• Flash Point: 29 °C; 29°C; 29°C(85°F); 84.2 °F
• Density: 1.048; 1.048 g/mL at 25 °C(lit.)
• Refractive Index: 1.5170; n20/D 1.516(lit.)
• Hydrophobicity(logP): 2.555

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; II
• Risk Statements: 11-36/37; 36/37/38
• Safety Statements: 16-26; 16-26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335; H228-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-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 1325 4.1/PG 2

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: FC6H4C≡CH

DETAILS

Sigma Aldrich - 404330

General description
Dimerization catalyzed by Y[N(TMS)2]3 and 4-chloroaniline gave exclusive formation of one of three possible enediynes in excellent yield.1
Packaging
1, 5 g in glass bottle

REFERENCES

• LeCours, S.M., et al.: J. Am. Chem. Soc., 118, 11854 (1996)