ethyl 2,2,2-trichloroethanecarboximidate

• ChemBase ID: 147078
• Molecular Formular: C4H6Cl3NO
• Molecular Mass: 190.45554
• Monoisotopic Mass: 188.95149686
• SMILES: CCOC(=N)C(Cl)(Cl)Cl
• Canonical SMILES: CCOC(=N)C(Cl)(Cl)Cl
• InChI: InChI=1S/C4H6Cl3NO/c1-2-9-3(8)4(5,6)7/h8H,2H2,1H3
• InChIKey: JOSSZRPXOBWRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,2-trichloroethanecarboximidate
• IUPAC Traditional name: ethyl 2,2,2-trichloroethanecarboximidate
• Synonyms: Ethyl 2,2,2-trichloroacetimidate; 2,2,2-三氯乙酰亚胺酸乙酯

Database IDs

• CAS Number: 23213-96-9
• MDL Number: MFCD00074852
• PubChem SID: 162241269; 24856538
• PubChem CID: 5123420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.009583
• LogD (pH = 7.4): 2.0113175
• Log P: 2.0113397
• Molar Refractivity: 50.4169 cm^3
• Polarizability: 15.299544 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15 °C(lit.)
• Boiling Point: 74-75 °C/39 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 1.331 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CCl3C(=NH)OC2H5

DETAILS

Sigma Aldrich - 273384

Packaging
5 g in glass bottle