1-ethynyl-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 98670
• Molecular Formular: C10H4F6
• Molecular Mass: 238.1291792
• Monoisotopic Mass: 238.02171945
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)C#C)(F)F
• Canonical SMILES: C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F6/c1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h1,3-5H
• InChIKey: MAHIBRPXUPUAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-ethynyl-3,5-bis(trifluoromethyl)benzene
• Synonyms: 1,3-Bis(trifluoromethyl)-5-ethynylbenzene; 3,5-Bis(trifluoromethyl)phenylacetylene 99+%; 1-Ethynyl-3,5-bis(trifluoromethyl)benzene; 1-Ethynyl-3,5-bis-trifluoromethyl-benzene; 3,5-双三氟甲基苯乙炔

Database IDs

• CAS Number: 88444-81-9
• MDL Number: MFCD01861850
• PubChem SID: 24882160; 162085056
• PubChem CID: 1512607

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8797781
• LogD (pH = 7.4): 3.8797781
• Log P: 3.8797781
• Molar Refractivity: 43.1777 cm^3
• Polarizability: 15.633559 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-148 °C(lit.); 147-148°C
• Flash Point: 111.2 °F; 44 °C; 44°C
• Density: 1.346; 1.346 g/mL at 25 °C(lit.)
• Refractive Index: 1.4230; n20/D 1.4230(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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%; 98%
• Linear Formula: CH≡CC6H3(CF3)2

DETAILS

Sigma Aldrich - 630241

Packaging
1 g in glass bottle