methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate

• ChemBase ID: 100423
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: n1c(ccnc1C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-14-5(13)4-2-3-11-6(12-4)7(8,9)10/h2-3H,1H3
• InChIKey: VBFLWQBZJODKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate
• Synonyms: Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate; 2-(Trifluoromethyl)pyrimidine-4-carboxylic acid methyl ester; Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate; 2-(三氟甲基)嘧啶-4-羧酸甲酯

Database IDs

• CAS Number: 878745-51-8
• MDL Number: MFCD05662690
• PubChem SID: 162087441
• PubChem CID: 17750127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6620142
• LogD (pH = 7.4): 1.6620142
• Log P: 1.6620142
• Molar Refractivity: 40.0102 cm^3
• Polarizability: 14.535804 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• 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%