(4-methoxyphenyl)methyl 2,2,2-trichloroethanecarboximidate

• ChemBase ID: 140312
• Molecular Formular: C10H10Cl3NO2
• Molecular Mass: 282.5509
• Monoisotopic Mass: 280.97771161
• SMILES: COc1ccc(cc1)COC(=N)C(Cl)(Cl)Cl
• Canonical SMILES: COc1ccc(cc1)COC(=N)C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H10Cl3NO2/c1-15-8-4-2-7(3-5-8)6-16-9(14)10(11,12)13/h2-5,14H,6H2,1H3
• InChIKey: TYHGKLBJBHACOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)methyl 2,2,2-trichloroethanecarboximidate
• IUPAC Traditional name: (4-methoxyphenyl)methyl 2,2,2-trichloroethanecarboximidate
• Synonyms: 4-Methoxybenzyl-2,2,2-trichloroacetimidate; 4-甲氧基苄基-2,2,2-三氯亚氨逐乙酸酯

Database IDs

• CAS Number: 89238-99-3
• MDL Number: MFCD00134547
• PubChem SID: 24885502; 162234556
• PubChem CID: 11087263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2166967
• LogD (pH = 7.4): 3.2212749
• Log P: 3.2213335
• Molar Refractivity: 76.7441 cm^3
• Polarizability: 25.44039 Å^3
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-137 °C/0.7 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.361 g/mL at 25 °C
• Refractive Index: n20/D 1.5488

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-51/53
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Impurities: Major impurity is Trichloroacetamide by GCMS.
• Empirical Formula (Hill Notation): C10H10Cl3NO2

DETAILS

Sigma Aldrich - 679585

Packaging
5, 25 g in glass bottle
Application
Reagent used for the protection of an alcohol as its PMB-ether.1