2-(chloromethyl)-5-(trifluoromethyl)-1,3-benzoxazole

• ChemBase ID: 239427
• Molecular Formular: C9H5ClF3NO
• Molecular Mass: 235.5903096
• Monoisotopic Mass: 235.00117613
• SMILES: n1c2c(oc1CCl)ccc(C(F)(F)F)c2
• Canonical SMILES: ClCc1oc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3NO/c10-4-8-14-6-3-5(9(11,12)13)1-2-7(6)15-8/h1-3H,4H2
• InChIKey: PSLXDVMPZACQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(trifluoromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(trifluoromethyl)-1,3-benzoxazole
• Synonyms: 2-(chloromethyl)-5-(trifluoromethyl)-1,3-benzoxazole

Database IDs

• MDL Number: MFCD10696619
• PubChem SID: 164295337
• PubChem CID: 15133751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.858122
• LogD (pH = 7.4): 2.8581223
• Log P: 2.8581223
• Molar Refractivity: 47.8907 cm^3
• Polarizability: 18.733839 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.97

Product Information

• Purity: 95%; 98%