pyrimidine-5-carbonyl chloride

• ChemBase ID: 63652
• Molecular Formular: C5H3ClN2O
• Molecular Mass: 142.54312
• Monoisotopic Mass: 141.99339041
• SMILES: n1cc(C(=O)Cl)cnc1
• Canonical SMILES: ClC(=O)c1cncnc1
• InChI: InChI=1S/C5H3ClN2O/c6-5(9)4-1-7-3-8-2-4/h1-3H
• InChIKey: NFKXXURQUMEXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-5-carbonyl chloride
• IUPAC Traditional name: pyrimidine-5-carbonyl chloride
• Synonyms: 5-Pyrimidinecarbonyl chloride

Database IDs

• CAS Number: 40929-48-4
• MDL Number: MFCD03789627
• PubChem SID: 162029391
• PubChem CID: 15839553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24064694
• LogD (pH = 7.4): 0.240648
• Log P: 0.24064802
• Molar Refractivity: 33.837 cm^3
• Polarizability: 12.396691 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%