2,5-dichloro-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 70829
• Molecular Formular: C5HCl2F3N2
• Molecular Mass: 216.9760496
• Monoisotopic Mass: 215.94688806
• SMILES: c1(nc(c(cn1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)Cl
• InChI: InChI=1S/C5HCl2F3N2/c6-2-1-11-4(7)12-3(2)5(8,9)10/h1H
• InChIKey: TXXQDEGSBJJCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2,5-dichloro-4-(trifluoromethyl)pyrimidine
• Synonyms: 2,5-Dichloro-4-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 785777-98-2
• MDL Number: MFCD13176599
• PubChem SID: 162036538
• PubChem CID: 11356382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8260293
• LogD (pH = 7.4): 2.8260293
• Log P: 2.8260293
• Molar Refractivity: 38.6274 cm^3
• Polarizability: 14.16738 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%