prop-2-en-1-yl 2,2,2-trichloroethanecarboximidate

• ChemBase ID: 141462
• Molecular Formular: C5H6Cl3NO
• Molecular Mass: 202.46624
• Monoisotopic Mass: 200.95149686
• SMILES: C=CCOC(=N)C(Cl)(Cl)Cl
• Canonical SMILES: C=CCOC(=N)C(Cl)(Cl)Cl
• InChI: InChI=1S/C5H6Cl3NO/c1-2-3-10-4(9)5(6,7)8/h2,9H,1,3H2
• InChIKey: UJYZRNWTLPBNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2,2,2-trichloroethanecarboximidate
• IUPAC Traditional name: prop-2-en-1-yl 2,2,2-trichloroethanecarboximidate
• Synonyms: 2,2,2-Trichloroacetimidic acid allyl ester; O-Allyl 2,2,2-trichloroacetimidate; 2,2,2-三氯亚氨逐乙酸烯丙酯; O-烯丙基-2,2,2-三氯乙酰亚胺酯

Database IDs

• CAS Number: 51479-73-3
• MDL Number: MFCD00190710
• Beilstein Number: 1907084
• PubChem SID: 24885427; 162235696
• PubChem CID: 316905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3835485
• LogD (pH = 7.4): 2.3857532
• Log P: 2.3857815
• Molar Refractivity: 54.831 cm^3
• Polarizability: 16.842806 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-70 °C/7.5-11.25 mmHg
• Flash Point: 163.4 °F; 73 °C
• Density: 1.333 g/mL at 25 °C
• Refractive Index: n20/D 1.489

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H6Cl3NO

DETAILS

Sigma Aldrich - 678414

Packaging
5 g in glass bottle
Application
Reagent used for the protection of an alcohol as its allyl ether in the presence of base sensitive functionality.1