1-ethynyl-3-fluorobenzene

• ChemBase ID: 67360
• Molecular Formular: C8H5F
• Molecular Mass: 120.1237032
• Monoisotopic Mass: 120.03752838
• SMILES: C(#C)c1cc(ccc1)F
• Canonical SMILES: C#Cc1cccc(c1)F
• InChI: InChI=1S/C8H5F/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
• InChIKey: PTRUTZFCVFUTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3-fluorobenzene
• IUPAC Traditional name: 1-ethynyl-3-fluorobenzene
• Synonyms: 1-Ethynyl-3-fluorobenzene; 1-Ethynyl-3-fluorobenzene; 3-Fluorophenylacetylene 98%; 3-Fluorophenylacetylene; 1-乙炔基-3-氟苯

Database IDs

• CAS Number: 2561-17-3
• MDL Number: MFCD03093798
• PubChem SID: 24874078; 162033095
• PubChem CID: 520218

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: 12.551839 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132°C; 138 °C(lit.)
• Flash Point: 32 °C; 32.2°C; 89.6 °F
• Density: 1.039; 1.039 g/mL at 25 °C(lit.)
• Refractive Index: 1.517; n20/D 1.5170(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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

Product Information

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

DETAILS

Sigma Aldrich - 519405

Packaging
5 g in glass bottle