5-fluoropyrimidine-2-carbonitrile

• ChemBase ID: 63567
• Molecular Formular: C5H2FN3
• Molecular Mass: 123.0878832
• Monoisotopic Mass: 123.0232753
• SMILES: c1nc(C#N)ncc1F
• Canonical SMILES: N#Cc1ncc(cn1)F
• InChI: InChI=1S/C5H2FN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
• InChIKey: GAIUVAWQVCEHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidine-2-carbonitrile
• IUPAC Traditional name: 5-fluoropyrimidine-2-carbonitrile
• Synonyms: 2-Cyano-5-fluoropyrimidine; 5-Fluoro-2-pyrimidinecarbonitrile; 5-Fluoropyrimidine-2-carbonitrile

Database IDs

• CAS Number: 38275-55-7
• MDL Number: MFCD11846243
• PubChem SID: 162029306
• PubChem CID: 44181867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7416919
• LogD (pH = 7.4): 0.7416919
• Log P: 0.7416919
• Molar Refractivity: 28.3212 cm^3
• Polarizability: 10.182767 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%