2-chloropyrimidine-5-carbaldehyde

• ChemBase ID: 63345
• Molecular Formular: C5H3ClN2O
• Molecular Mass: 142.54312
• Monoisotopic Mass: 141.99339041
• SMILES: c1(Cl)ncc(C=O)cn1
• Canonical SMILES: O=Cc1cnc(nc1)Cl
• InChI: InChI=1S/C5H3ClN2O/c6-5-7-1-4(3-9)2-8-5/h1-3H
• InChIKey: LJYQVOPFBNMTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-chloropyrimidine-5-carbaldehyde
• Synonyms: 2-Chloropyrimidine-5-carboxyaldehyde; 2-CHLOROPYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 933702-55-7
• MDL Number: MFCD10696891
• PubChem SID: 162029084
• PubChem CID: 21698350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67078817
• LogD (pH = 7.4): 0.67078817
• Log P: 0.67078817
• Molar Refractivity: 34.8049 cm^3
• Polarizability: 12.532714 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%; 98%