2-(4-chlorophenyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 143788
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1cc(ccc1c1ncc(cn1)C=O)Cl
• Canonical SMILES: O=Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClN2O/c12-10-3-1-9(2-4-10)11-13-5-8(7-15)6-14-11/h1-7H
• InChIKey: BUGWBANLAMFQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(4-chlorophenyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(4-Chlorophenyl)pyrimidine-5-carbaldehyde; 2-(4-chlorophenyl)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 928713-84-2
• MDL Number: MFCD08753287
• PubChem SID: 162238005
• PubChem CID: 17606334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6700106
• LogD (pH = 7.4): 2.6700156
• Log P: 2.6700158
• Molar Refractivity: 69.5222 cm^3
• Polarizability: 22.579811 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H7ClN2O

DETAILS

Sigma Aldrich - CBR00544

Other Notes
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