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

• ChemBase ID: 39872
• Molecular Formular: C10H6ClF3N2O
• Molecular Mass: 262.6156496
• Monoisotopic Mass: 262.01207516
• SMILES: n1c(noc1CCl)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O/c11-5-8-15-9(16-17-8)6-2-1-3-7(4-6)10(12,13)14/h1-4H,5H2
• InChIKey: SQEQCLQTYOGYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 844498-80-2
• MDL Number: MFCD06200906
• PubChem SID: 161003179
• PubChem CID: 2782962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8124835
• LogD (pH = 7.4): 3.8124835
• Log P: 3.8124835
• Molar Refractivity: 67.2528 cm^3
• Polarizability: 20.70423 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87 - 90 °C @ 0.2 mm Hg; 87-90°C/0.2mm
• Hydrophobicity(logP): 3.044

Safety Information

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

Product Information

• Purity: > 95%; >95%; 95%; 98%