5-bromo-2-butyl-1,3-benzoxazole

• ChemBase ID: 44007
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: n1c2c(oc1CCCC)ccc(c2)Br
• Canonical SMILES: CCCCc1nc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C11H12BrNO/c1-2-3-4-11-13-9-7-8(12)5-6-10(9)14-11/h5-7H,2-4H2,1H3
• InChIKey: VSYPJVIPHXEQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-butyl-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-butyl-1,3-benzoxazole
• Synonyms: 5-Bromo-2-butyl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD11100251
• PubChem SID: 162048770
• PubChem CID: 30772132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8013499
• LogD (pH = 7.4): 3.8013558
• Log P: 3.8013558
• Molar Refractivity: 58.6155 cm^3
• Polarizability: 23.823772 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125 °C @ 0.5 mbar; 125°C/0.5mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%