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

• ChemBase ID: 40184
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: n1c(oc(n1)CCl)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: ClCc1nnc(o1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-5-8-15-16-9(17-8)6-1-3-7(4-2-6)10(12,13)14/h1-4H,5H2
• InChIKey: LQIISDDPQIBWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 753479-67-3
• MDL Number: MFCD06797380
• PubChem SID: 162044947
• PubChem CID: 2763414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5177128
• LogD (pH = 7.4): 2.5177128
• Log P: 2.5177128
• Molar Refractivity: 67.2528 cm^3
• Polarizability: 20.704826 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%