methyl 4-bromo-1,3-benzoxazole-2-carboxylate

• ChemBase ID: 288801
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: O=C(c1nc2c(Br)cccc2o1)OC
• Canonical SMILES: COC(=O)c1oc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C9H6BrNO3/c1-13-9(12)8-11-7-5(10)3-2-4-6(7)14-8/h2-4H,1H3
• InChIKey: GOEFVKGKRZQHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1,3-benzoxazole-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-1,3-benzoxazole-2-carboxylate
• Synonyms: Methyl 4-bromobenzo[d]oxazole-2-carboxylate

Database IDs

• CAS Number: 954239-74-8
• MDL Number: MFCD09832206
• PubChem SID: 180674332
• PubChem CID: 53407903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.26964
• LogD (pH = 7.4): 2.26964
• Log P: 2.26964
• Molar Refractivity: 51.8484 cm^3
• Polarizability: 21.169432 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%