methyl 2,2,2-trichloroethanecarboximidate

• ChemBase ID: 90266
• Molecular Formular: C3H4Cl3NO
• Molecular Mass: 176.42896
• Monoisotopic Mass: 174.93584679
• SMILES: O(C(=N)C(Cl)(Cl)Cl)C
• Canonical SMILES: COC(=N)C(Cl)(Cl)Cl
• InChI: InChI=1S/C3H4Cl3NO/c1-8-2(7)3(4,5)6/h7H,1H3
• InChIKey: OGBINJLTBZWRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,2-trichloroethanecarboximidate
• IUPAC Traditional name: methyl 2,2,2-trichloroethanecarboximidate
• Synonyms: Methyl 2,2,2-trichloroacetimidate; Methyl 2,2,2-trichloroethanimidate; Methyl trichloroacetimidate; 2,2,2-三氯乙酰亚胺酸甲酯

Database IDs

• CAS Number: 2533-69-9
• EC Number: 219-796-8
• MDL Number: MFCD00001759
• PubChem SID: 24848425; 162077098
• PubChem CID: 100479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.653523
• LogD (pH = 7.4): 1.6545188
• Log P: 1.6545316
• Molar Refractivity: 45.6683 cm^3
• Polarizability: 13.51017 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-149 °C(lit.); 148-149°C
• Flash Point: 165.2 °F; 74 °C; 74°C
• Density: 1.425; 1.425 g/mL at 25 °C(lit.)
• Refractive Index: 1.478; n20/D 1.478(lit.)

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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)OCH3

DETAILS

Sigma Aldrich - 139661

Packaging
25, 100 g in glass bottle