4-(dimethoxymethyl)-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 100421
• Molecular Formular: C8H9F3N2O2
• Molecular Mass: 222.1644696
• Monoisotopic Mass: 222.0616122
• SMILES: n1c(ccnc1C(F)(F)F)C(OC)OC
• Canonical SMILES: COC(c1ccnc(n1)C(F)(F)F)OC
• InChI: InChI=1S/C8H9F3N2O2/c1-14-6(15-2)5-3-4-12-7(13-5)8(9,10)11/h3-4,6H,1-2H3
• InChIKey: CHSZUWDVGYPDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethoxymethyl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(dimethoxymethyl)-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-(Dimethoxymethyl)-2-(trifluoromethyl)pyrimidine; 4-Dimethoxymethyl-2-(trifluoromethyl)pyrimidine; 4-二甲氧基甲基-2-(三氟甲基)嘧啶

Database IDs

• CAS Number: 878760-47-5
• MDL Number: MFCD05662688
• PubChem SID: 162087778
• PubChem CID: 17750125

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8576697
• LogD (pH = 7.4): 1.8576697
• Log P: 1.8576697
• Molar Refractivity: 45.3514 cm^3
• Polarizability: 16.883287 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%