methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 7849
• Molecular Formular: C7H4ClF3N2O2
• Molecular Mass: 240.5670696
• Monoisotopic Mass: 239.99133972
• SMILES: c1(c(C(F)(F)F)nc(nc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C7H4ClF3N2O2/c1-15-5(14)3-2-12-6(8)13-4(3)7(9,10)11/h2H,1H3
• InChIKey: VLUBJYUOPNGBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate; methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate; Methyl 2-chloro-4-(trifluoromethyl)-5-pyrimidinecarboxylate; 2-Chloro-5-(methoxycarbonyl)-4-(trifluoromethyl)pyrimidine; Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate 97%; 2-氯-4-(三氟甲基)嘧啶-5-羧酸甲酯

Database IDs

• CAS Number: 175137-27-6
• MDL Number: MFCD00068146
• PubChem SID: 160971156
• PubChem CID: 3696469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2254615
• LogD (pH = 7.4): 2.2254615
• Log P: 2.2254615
• Molar Refractivity: 45.8479 cm^3
• Polarizability: 16.658312 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 76-78°C/0.5mm; 76-78°C/15mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.491 g/mL at 25 °C
• Refractive Index: n20/D 1.468

Safety Information

• Storage Condition: Store at 4°C
• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 22-24/25-26-36/37/39-51
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C7H4ClF3N2O2

DETAILS

Sigma Aldrich - 714372

Packaging
1 g in glass bottle