methyl 6-bromo-1,3-benzoxazole-2-carboxylate

• ChemBase ID: 799310
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: c12oc(nc1ccc(c2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1nc2c(o1)cc(cc2)Br
• InChI: InChI=1S/C9H6BrNO3/c1-13-9(12)8-11-6-3-2-5(10)4-7(6)14-8/h2-4H,1H3
• InChIKey: SLACEVLLDFPFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-1,3-benzoxazole-2-carboxylate
• IUPAC Traditional name: methyl 6-bromo-1,3-benzoxazole-2-carboxylate
• Synonyms: 6-Bromo-benzooxazole-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 954239-67-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4696398
• LogD (pH = 7.4): 2.4696398
• Log P: 2.26964
• Molar Refractivity: 51.8484 cm^3
• Polarizability: 21.16137 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%