methyl 5-bromo-1,3-benzoxazole-2-carboxylate

• ChemBase ID: 294565
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: COC(=O)c1nc2c(o1)ccc(Br)c2
• Canonical SMILES: COC(=O)c1nc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO3/c1-13-9(12)8-11-6-4-5(10)2-3-7(6)14-8/h2-4H,1H3
• InChIKey: RUIPFQNEPKWGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1,3-benzoxazole-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1,3-benzoxazole-2-carboxylate
• Synonyms: Methyl 5-bromobenzo[d]oxazole-2-carboxylate; 5-Bromo-benzooxazole-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 954239-61-3
• MDL Number: MFCD09832200
• PubChem SID: 180680096
• PubChem CID: 51358560

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: 21.161325 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%