1-ethynyl-3-(trifluoromethyl)benzene

• ChemBase ID: 98668
• Molecular Formular: C9H5F3
• Molecular Mass: 170.1312096
• Monoisotopic Mass: 170.03433482
• SMILES: FC(c1cccc(c1)C#C)(F)F
• Canonical SMILES: C#Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H
• InChIKey: PAHXLHWOHJTWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethynyl-3-(trifluoromethyl)benzene
• Synonyms: 3-Ethynyl-α,α,α-trifluorotoluene; 3-Ethynylbenzotrifluoride; 1-Ethynyl-3-(trifluoromethyl)benzene; 3-Ethynyl-alpha,alpha,alpha-trifluorotoluene; 3-(Trifluoromethyl)phenylacetylene 98%; 3-乙炔基-α,α,α-三氟甲苯

Database IDs

• CAS Number: 705-28-2
• MDL Number: MFCD00467355
• PubChem SID: 162085054; 24879663
• PubChem CID: 2778490

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0019295
• LogD (pH = 7.4): 3.0019295
• Log P: 3.0019295
• Molar Refractivity: 37.204 cm^3
• Polarizability: 14.006836 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146 °C(lit.); 146°C
• Flash Point: 21 °C; 21°C; 69.8 °F
• Density: 1.178; 1.178 g/mL at 25 °C(lit.)
• Refractive Index: 1.464; n20/D 1.464(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-20/21/22
• Safety Statements: 16-26-36-45
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H332
• GHS Precautionary statements: P210-P280
• 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 2

Product Information

• Purity: 97%
• Linear Formula: HC≡CC6H4CF3

DETAILS

Sigma Aldrich - 557331

Packaging
5 g in glass bottle