3-(dibromomethyl)-1,2-benzoxazole

• ChemBase ID: 166976
• Molecular Formular: C8H5Br2NO
• Molecular Mass: 290.9394
• Monoisotopic Mass: 288.87378779
• SMILES: c1ccc2c(c1)c(no2)C(Br)Br
• Canonical SMILES: BrC(c1noc2c1cccc2)Br
• InChI: InChI=1S/C8H5Br2NO/c9-8(10)7-5-3-1-2-4-6(5)12-11-7/h1-4,8H
• InChIKey: VAIXOPJFGVYDBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibromomethyl)-1,2-benzoxazole
• IUPAC Traditional name: 3-(dibromomethyl)-1,2-benzoxazole
• Synonyms: 3-(Dibromomethyl)-1,2-benzisoxazole

Database IDs

• CAS Number: 867040-02-6
• PubChem SID: 162261109
• PubChem CID: 4131102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6162004
• LogD (pH = 7.4): 2.6162004
• Log P: 2.6162004
• Molar Refractivity: 54.0282 cm^3
• Polarizability: 21.306782 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid