3-(bromomethyl)-1,2-benzoxazole

• ChemBase ID: 162950
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1ccc2c(c1)onc2CBr
• Canonical SMILES: BrCc1noc2c1cccc2
• InChI: InChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
• InChIKey: MAIKTETULSZRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1,2-benzoxazole
• IUPAC Traditional name: 3-(bromomethyl)-1,2-benzoxazole
• Synonyms: 3-Bromomethylbenzisoxazole; 3-(Bromomethyl)-1,2-benzisoxazole; 3-bromomethyl-1,2-benzisoxazole

Database IDs

• CAS Number: 37924-85-9
• PubChem SID: 162257085
• PubChem CID: 3499189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2108784
• LogD (pH = 7.4): 2.2108784
• Log P: 2.2108784
• Molar Refractivity: 46.1559 cm^3
• Polarizability: 18.341887 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: Colourless Crystalline Solid
• Melting Point: 64-65°C

Product Information

• Purity: 97%; 98%

REFERENCES

• Henke, B., et al.: J. Med. Chem., 40, 2706 (1997)