2-(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 38372
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: c1(ncc(cn1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)5-10-1-3(2-11-5)4(12)13/h1-2H,(H,12,13)
• InChIKey: RGLZXVNOHDUMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(Trifluoromethyl)pyrimidine-5-carboxylic acid; 2-(Trifluoromethyl)pyrimidine-5-carboxylic acid; 2-(三氟甲基)嘧啶-5-羧酸

Database IDs

• CAS Number: 306960-77-0; 306960-74-7
• MDL Number: MFCD09054851
• PubChem SID: 161001679
• PubChem CID: 10583889

CALCULATED PROPERTIES

• Acid pKa: 3.7935524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51773846
• LogD (pH = 7.4): -2.1061764
• Log P: 1.1915346
• Molar Refractivity: 35.6131 cm^3
• Polarizability: 12.579762 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%