2-chloro-5-(fluoromethyl)pyrimidine

• ChemBase ID: 248915
• Molecular Formular: C5H4ClFN2
• Molecular Mass: 146.5500632
• Monoisotopic Mass: 146.00470404
• SMILES: c1(ncc(cn1)CF)Cl
• Canonical SMILES: FCc1cnc(nc1)Cl
• InChI: InChI=1S/C5H4ClFN2/c6-5-8-2-4(1-7)3-9-5/h2-3H,1H2
• InChIKey: ZWDSCSUUXNQANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(fluoromethyl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-(fluoromethyl)pyrimidine
• Synonyms: 2-chloro-5-(fluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD20261206
• PubChem SID: 164304825
• PubChem CID: 71758614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0820278
• LogD (pH = 7.4): 1.0820278
• Log P: 1.0820278
• Molar Refractivity: 33.3447 cm^3
• Polarizability: 12.217209 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.561

Product Information

• Purity: 95%