4-chloro-5-fluoropyrimidine

• ChemBase ID: 63903
• Molecular Formular: C4H2ClFN2
• Molecular Mass: 132.5234832
• Monoisotopic Mass: 131.98905397
• SMILES: c1(c(F)cncn1)Cl
• Canonical SMILES: Fc1cncnc1Cl
• InChI: InChI=1S/C4H2ClFN2/c5-4-3(6)1-7-2-8-4/h1-2H
• InChIKey: APSSAJKZELMQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoropyrimidine
• IUPAC Traditional name: 4-chloro-5-fluoropyrimidine
• Synonyms: 4-Chloro-5-fluoropyrimidine; 4-Chloro-5-fluoro-1,3-diazine

Database IDs

• CAS Number: 347418-42-2
• MDL Number: MFCD09750157
• PubChem SID: 162029642
• PubChem CID: 17893713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0166572
• LogD (pH = 7.4): 1.0166593
• Log P: 1.0166593
• Molar Refractivity: 28.8048 cm^3
• Polarizability: 10.370365 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 94%; 95+%; 98%