1-ethynyl-4-(trifluoromethyl)benzene

• ChemBase ID: 100749
• Molecular Formular: C9H5F3
• Molecular Mass: 170.1312096
• Monoisotopic Mass: 170.03433482
• SMILES: FC(c1ccc(cc1)C#C)(F)F
• Canonical SMILES: C#Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
• InChIKey: XTKBMZQCDBHHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethynyl-4-(trifluoromethyl)benzene
• Synonyms: 4-Ethynylbenzotrifluoride; 4-Ethynyl-alpha,alpha,alpha-trifluorotoluene; 1-Ethynyl-4-(trifluoromethyl)benzene; 4-(Trifluoromethyl)phenylacetylene 99%; 1-Ethynyl-4-trifluoromethyl-benzene; 1-ethynyl-4-(trifluoromethyl)benzene; 4-Ethynyl-α,α,α-trifluorotoluene; 4-乙炔基-α,α,α-三氟甲苯

Database IDs

• CAS Number: 705-31-7
• MDL Number: MFCD01861903
• PubChem SID: 24879557; 162086764
• PubChem CID: 4348295

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: 14.006696 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80 °C/2 mmHg(lit.); 78-80°C/2mm
• Flash Point: 20 °C; 20.6°C; 21 °C; 68 °F; 69 °F
• Density: 1.043; 1.043 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4650(lit.)
• Hydrophobicity(logP): 3.295

Safety Information

• Storage Warning: Highly Flammable/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-26-36-45
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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: 95%; 97%; 98%
• Linear Formula: HC≡CC6H4CF3

DETAILS

Sigma Aldrich - 519286

Legal Information
Manufactured by CB Research and Development

Sigma Aldrich - 556432

Application
Used to synthesize self-assembled monolayers (SAMs).1
Packaging
5 g in glass bottle