4-bromo-2-(trifluoromethyl)-1,3-benzoxazole

• ChemBase ID: 100426
• Molecular Formular: C8H3BrF3NO
• Molecular Mass: 266.0147296
• Monoisotopic Mass: 264.93501038
• SMILES: n1c(oc2c1c(ccc2)Br)C(F)(F)F
• Canonical SMILES: Brc1cccc2c1nc(o2)C(F)(F)F
• InChI: InChI=1S/C8H3BrF3NO/c9-4-2-1-3-5-6(4)13-7(14-5)8(10,11)12/h1-3H
• InChIKey: MHXHEGALWVDEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)-1,3-benzoxazole
• Synonyms: 4-Bromo-2-(trifluoromethyl)-1,3-benzoxazole

Database IDs

• PubChem SID: 162105341
• PubChem CID: 21702261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3440113
• LogD (pH = 7.4): 3.3440113
• Log P: 3.3440113
• Molar Refractivity: 45.7968 cm^3
• Polarizability: 18.149973 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant