1-ethynyl-2-(trifluoromethyl)benzene

• ChemBase ID: 100748
• Molecular Formular: C9H5F3
• Molecular Mass: 170.1312096
• Monoisotopic Mass: 170.03433482
• SMILES: FC(c1c(cccc1)C#C)(F)F
• Canonical SMILES: C#Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H5F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h1,3-6H
• InChIKey: OOZKONVIIMFOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethynyl-2-(trifluoromethyl)benzene
• Synonyms: 1-Ethynyl-2-trifluoromethylbenzene; 2-Ethynyl-α,α,α-trifluorotoluene; 1-Ethynyl-2-(trifluoromethyl)benzene; 2-Ethynylbenzotrifluoride; 2-Ethynyl-alpha,alpha,alpha-trifluorotoluene; 2-(Trifluoromethyl)phenylacetylene 98%; 1-Ethynyl-2-trifluoromethyl-benzene; 2-(Trifluoromethyl)phenylacetylene; 2-乙炔基三氟甲苯; 2-乙炔基-α,α,α-三氟甲苯; 2-(三氟甲基)苯基乙稀

Database IDs

• CAS Number: 704-41-6
• MDL Number: MFCD00467313
• PubChem SID: 24874193; 162086634
• PubChem CID: 4100856

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: 14.007913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45 °C/8 mmHg(lit.); 45°C/8mm; 45°C/8mm
• Flash Point: 25 °C; 25°C; 25°C(77°F); 77 °F
• Density: 1.222; 1.222 g/mL at 25 °C(lit.)
• Refractive Index: 1.4760; n20/D 1.4760(lit.)

Safety Information

• Storage Warning: Flammable/Light Sensitive/Keep Cold/Store under Argon
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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%; 98%
• Linear Formula: HC≡CC6H4CF3

DETAILS

Sigma Aldrich - 521183

Packaging
1 g in glass bottle