6-bromo-2,1-benzoxazole-3-carboxylic acid

• ChemBase ID: 118070
• Molecular Formular: C8H4BrNO3
• Molecular Mass: 242.02626
• Monoisotopic Mass: 240.93745499
• SMILES: c1(c2c(no1)cc(cc2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)noc2C(=O)O
• InChI: InChI=1S/C8H4BrNO3/c9-4-1-2-5-6(3-4)10-13-7(5)8(11)12/h1-3H,(H,11,12)
• InChIKey: OVTUMTXURUVLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,1-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2,1-benzoxazole-3-carboxylic acid
• Synonyms: 6-bromo-2,1-benzisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09027553
• PubChem SID: 162089857
• PubChem CID: 45496741

CALCULATED PROPERTIES

• Acid pKa: 2.8784728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5125124
• LogD (pH = 7.4): -1.4279072
• Log P: 2.059455
• Molar Refractivity: 48.3347 cm^3
• Polarizability: 19.135149 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.867

Product Information

• Purity: 95+%