4-ethynyl-2-fluoro-1-(trifluoromethoxy)benzene

• ChemBase ID: 94052
• Molecular Formular: C9H4F4O
• Molecular Mass: 204.1210728
• Monoisotopic Mass: 204.01982763
• SMILES: O(c1c(cc(cc1)C#C)F)C(F)(F)F
• Canonical SMILES: C#Cc1ccc(c(c1)F)OC(F)(F)F
• InChI: InChI=1S/C9H4F4O/c1-2-6-3-4-8(7(10)5-6)14-9(11,12)13/h1,3-5H
• InChIKey: MTPNHEDDMZRILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2-fluoro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-ethynyl-2-fluoro-1-(trifluoromethoxy)benzene
• Synonyms: 4-Ethynyl-2-fluoro-1-(trifluoromethoxy)benzene; 4-Ethynyl-alpha,alpha,alpha,2-tetrafluoroanisole; 3-Fluoro-4-(trifluoromethoxy)phenylacetylene 98%; 3-Fluoro-4-(trifluoromethoxy)phenylacetylene; 4-乙炔基-2-氟-1-(三氟甲氧基)苯; 3-氟-4-(三氟甲氧基)苯乙炔

Database IDs

• CAS Number: 912617-68-6
• MDL Number: MFCD08458006
• PubChem SID: 24885129; 162080707
• PubChem CID: 16218253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6978946
• LogD (pH = 7.4): 3.6978946
• Log P: 3.6978946
• Molar Refractivity: 34.517 cm^3
• Polarizability: 14.700621 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °F; 40 °C; 40°C
• Density: 1.279; 1.279 g/mL at 25 °C
• Refractive Index: n20/D 1.443

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: 97%
• Empirical Formula (Hill Notation): C9H4F4O

DETAILS

Sigma Aldrich - 672831

Packaging
1 g in glass bottle