3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 33492
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1c(noc1CCl)c1cnccc1
• Canonical SMILES: ClCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C8H6ClN3O/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6/h1-3,5H,4H2
• InChIKey: RGRRKYQLLSVYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine; 3-(5-Chloromethyl-1,2,4-oxadiazol-3-yl)pyridine; 3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine

Database IDs

• CAS Number: 15328-03-7
• MDL Number: MFCD00264506
• PubChem SID: 160996799
• PubChem CID: 16227325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6946161
• LogD (pH = 7.4): 1.7003194
• Log P: 1.7003927
• Molar Refractivity: 59.1222 cm^3
• Polarizability: 18.534386 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.751

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6ClN3O

DETAILS

Sigma Aldrich - CBR00508

Other Notes
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Legal Information
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