3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde hydrate

• ChemBase ID: 144285
• Molecular Formular: C9H7ClN2O3
• Molecular Mass: 226.61648
• Monoisotopic Mass: 226.01451977
• SMILES: c1cc(ccc1c1nc(on1)C=O)Cl.O
• Canonical SMILES: O=Cc1onc(n1)c1ccc(cc1)Cl.O
• InChI: InChI=1S/C9H5ClN2O2.H2O/c10-7-3-1-6(2-4-7)9-11-8(5-13)14-12-9;/h1-5H;1H2
• InChIKey: CNYXJRYBHMBECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde hydrate
• IUPAC Traditional name: 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde hydrate
• Synonyms: 3-(4-Chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde hydrate

Database IDs

• MDL Number: MFCD13193938
• PubChem SID: 162238500
• PubChem CID: 53398941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.202646
• LogD (pH = 7.4): 3.202646
• Log P: 3.202646
• Molar Refractivity: 62.938 cm^3
• Polarizability: 19.554785 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H7ClN2O3

DETAILS

Sigma Aldrich - CBR01000

Analysis Note
may contain up to 2 eq water
Other Notes
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Legal Information
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