5-(trifluoromethyl)-1,2-oxazole

• ChemBase ID: 99362
• Molecular Formular: C4H2F3NO
• Molecular Mass: 137.0599896
• Monoisotopic Mass: 137.00884835
• SMILES: n1ccc(o1)C(F)(F)F
• Canonical SMILES: FC(c1ccno1)(F)F
• InChI: InChI=1S/C4H2F3NO/c5-4(6,7)3-1-2-8-9-3/h1-2H
• InChIKey: RRDBQTDHQONBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,2-oxazole
• IUPAC Traditional name: 5-(trifluoromethyl)-1,2-oxazole
• Synonyms: 5-(Trifluoromethyl)-1,2-oxazole; 5-(Trifluoromethyl)isoxazole; 5-(Trifluoromethyl)isoxazole; 5-(三氟甲基)异恶唑

Database IDs

• CAS Number: 116584-43-1
• MDL Number: MFCD00674004
• PubChem SID: 162085630
• PubChem CID: 4463981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1356407
• LogD (pH = 7.4): 1.1356409
• Log P: 1.1356409
• Molar Refractivity: 23.3512 cm^3
• Polarizability: 8.031311 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 44.6 °F; 7 °C; 7°C
• Density: 1.355; 1.355 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.348(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant/Light Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-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 1

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H2F3NO