1-ethynyl-3,5-difluorobenzene

• ChemBase ID: 100919
• Molecular Formular: C8H4F2
• Molecular Mass: 138.1141664
• Monoisotopic Mass: 138.02810657
• SMILES: Fc1cc(cc(c1)C#C)F
• Canonical SMILES: C#Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C8H4F2/c1-2-6-3-7(9)5-8(10)4-6/h1,3-5H
• InChIKey: OTDGZDMGSFBZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3,5-difluorobenzene
• IUPAC Traditional name: 1-ethynyl-3,5-difluorobenzene
• Synonyms: 1-Ethynyl-3,5-difluorobenzene; 3,5-Difluorophenylacetylene; 1-ethynyl-3,5-difluorobenzene; 1-Ethynyl-3,5-difluorobenzene; 1-乙炔基-3,5-二氟苯

Database IDs

• CAS Number: 151361-87-4
• MDL Number: MFCD04039982
• PubChem SID: 162087830; 24881272
• PubChem CID: 4206806

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: 12.288414 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 123-124 °C(lit.); 123-124°C
• Flash Point: 25°C; 33 °C; 91.4 °F
• Density: 1.163; 1.163 g/mL at 25 °C(lit.)
• Refractive Index: 1.491; n20/D 1.4910(lit.)
• Hydrophobicity(logP): 2.698

Safety Information

• Storage Warning: 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
• 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%; 97%; 98%
• Linear Formula: F2C6H3C≡CH

DETAILS

Sigma Aldrich - 590177

Packaging
1 g in glass bottle