5-bromo-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 306939
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: n1c(oc2c1cc(cc2)Br)C(C)C
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C10H10BrNO/c1-6(2)10-12-8-5-7(11)3-4-9(8)13-10/h3-6H,1-2H3
• InChIKey: JEWWNROYPLFJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-isopropyl-1,3-benzoxazole
• Synonyms: 5-bromo-2-isopropyl-1,3-benzoxazole

Database IDs

• CAS Number: 915921-35-6
• MDL Number: MFCD08691457

CALCULATED PROPERTIES

• Polarizability: 21.997099 Å^3
• Polar Surface Area: 26.03 Å^2
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4552
• LogD (pH = 7.4): 3.4552047
• Log P: 3.455205
• Molar Refractivity: 53.988 cm^3