1-ethynyl-2,4-difluorobenzene

• ChemBase ID: 54988
• Molecular Formular: C8H4F2
• Molecular Mass: 138.1141664
• Monoisotopic Mass: 138.02810657
• SMILES: c1(c(cc(cc1)F)F)C#C
• Canonical SMILES: C#Cc1ccc(cc1F)F
• InChI: InChI=1S/C8H4F2/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H
• InChIKey: HRUJQXRGWQWYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2,4-difluorobenzene
• IUPAC Traditional name: 1-ethynyl-2,4-difluorobenzene
• Synonyms: 1-Ethynyl-2,4-difluorobenzene; 1-Ethynyl-2,4-difluorobenzene; 1-乙炔基-2,4-二氟苯

Database IDs

• CAS Number: 302912-34-1
• MDL Number: MFCD02093726
• PubChem SID: 162059751; 24879558
• PubChem CID: 5063820

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: 12.289369 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32 °C(lit.)
• Flash Point: 33 °C; 91.4 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• 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: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 94%; 97%
• Linear Formula: HC≡CC6H3F2

DETAILS

Sigma Aldrich - 556440

Packaging
5 g in glass bottle