4-chloro-5-methoxy-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 43587
• Molecular Formular: C6H4ClF3N2O
• Molecular Mass: 212.5569696
• Monoisotopic Mass: 211.9964251
• SMILES: c1(cnc(nc1Cl)C(F)(F)F)OC
• Canonical SMILES: COc1cnc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2O/c1-13-3-2-11-5(6(8,9)10)12-4(3)7/h2H,1H3
• InChIKey: AFHSLKLRYUXPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-methoxy-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-Chloro-5-methoxy-2-(trifluoromethyl)pyrimidine; 4-Chloro-5-methoxy-2-(trifluoromethyl)-1,3-diazine

Database IDs

• CAS Number: 808770-41-4
• MDL Number: MFCD11100121
• PubChem SID: 162048350
• PubChem CID: 27282731

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2809355
• LogD (pH = 7.4): 2.2809355
• Log P: 2.2809355
• Molar Refractivity: 40.6862 cm^3
• Polarizability: 14.633791 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 72 °C; 71-72°C

Safety Information

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

Product Information

• Purity: >95%