1-ethynyl-2-fluorobenzene

• ChemBase ID: 98674
• Molecular Formular: C8H5F
• Molecular Mass: 120.1237032
• Monoisotopic Mass: 120.03752838
• SMILES: Fc1c(cccc1)C#C
• Canonical SMILES: C#Cc1ccccc1F
• InChI: InChI=1S/C8H5F/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
• InChIKey: YFPQIXUNBPQKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-fluorobenzene
• IUPAC Traditional name: 1-ethynyl-2-fluorobenzene
• Synonyms: 1-Ethynyl-2-fluorobenzene; 2-Fluorophenylacetylene; 1-Ethynyl-2-fluorobenzene; 2-Fluorophenylacetylene 97%; 1-Ethynyl-2-fluoro-benzene; 1-乙炔基-2-氟苯

Database IDs

• CAS Number: 766-49-4
• MDL Number: MFCD00799540
• PubChem SID: 24870376; 162085060
• PubChem CID: 643358

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: 12.553391 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C(lit.); 150°C; 150°C
• Flash Point: 37 °C; 37°C; 37°C(99°F); 98.6 °F
• Density: 1.06; 1.06 g/mL at 25 °C(lit.); 1.060
• Refractive Index: 1.5260; n20/D 1.526(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H4C≡CH

DETAILS

Apollo Scientific Ltd - PC5957

Stabilised with 4-tert-butylcatechol

Sigma Aldrich - 467006

Application
Employed in studies on the polymerization1 and cross-coupling2 of phenylacetylenes.
Packaging
1 g in glass bottle
250 mg in glass bottle