1-ethynyl-4-(trifluoromethoxy)benzene

• ChemBase ID: 98671
• Molecular Formular: C9H5F3O
• Molecular Mass: 186.1306096
• Monoisotopic Mass: 186.02924944
• SMILES: O(c1ccc(cc1)C#C)C(F)(F)F
• Canonical SMILES: C#Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H5F3O/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h1,3-6H
• InChIKey: RWWGGRCLMVYXPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-ethynyl-4-(trifluoromethoxy)benzene
• Synonyms: 4-Ethynyl-1-(trifluoromethoxy)benzene; 4-(Trifluoromethoxy)phenylacetylene; 1-Ethynyl-4-(trifluoromethoxy)benzene; 4-Ethynyl-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)phenylacetylene; 4-乙炔基-1-(三氟甲氧基)苯; 4-(三氟甲氧基)苯乙炔

Database IDs

• CAS Number: 160542-02-9
• MDL Number: MFCD03094333
• PubChem SID: 24885130; 162085057
• PubChem CID: 2778494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5551927
• LogD (pH = 7.4): 3.5551927
• Log P: 3.5551927
• Molar Refractivity: 34.3006 cm^3
• Polarizability: 14.79279 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: 1.215; 1.215 g/mL at 25 °C
• Refractive Index: 1.4554; n20/D 1.4554

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-36-43-51/53
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H317-H319
• GHS Precautionary statements: P280-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: 97%
• Empirical Formula (Hill Notation): C9H5F3O

DETAILS

Sigma Aldrich - 672858

Packaging
1 g in glass bottle