2-(chloromethyl)-5-phenyl-1,3,4-oxadiazole

• ChemBase ID: 42726
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c(oc(n1)CCl)c1ccccc1
• Canonical SMILES: ClCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C9H7ClN2O/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: AGLNTFQAHIRTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-phenyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-phenyl-1,3,4-oxadiazole
• Synonyms: 2-(Chloromethyl)-5-phenyl-1,3,4-oxadiazole; 2-(Chloromethyl)-5-phenyl-1,3,4-oxadiazole 95%; 2-Chloromethyl-5-phenyl-[1,3,4]oxadiazole

Database IDs

• CAS Number: 33575-83-6
• MDL Number: MFCD00466332
• PubChem SID: 162047489
• PubChem CID: 314941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6398643
• LogD (pH = 7.4): 1.6398643
• Log P: 1.6398643
• Molar Refractivity: 61.2791 cm^3
• Polarizability: 19.39055 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 119 - 121 °C; 119-121°C
• Hydrophobicity(logP): 1.104

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%; 98%