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

• ChemBase ID: 294725
• Molecular Formular: C8H4BrNO3
• Molecular Mass: 242.02626
• Monoisotopic Mass: 240.93745499
• SMILES: OC(=O)c1noc2c1ccc(Br)c2
• Canonical SMILES: Brc1ccc2c(c1)onc2C(=O)O
• InChI: InChI=1S/C8H4BrNO3/c9-4-1-2-5-6(3-4)13-10-7(5)8(11)12/h1-3H,(H,11,12)
• InChIKey: MTNXSWYFNMWKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-1,2-benzoxazole-3-carboxylic acid
• Synonyms: 6-Bromobenzo[d]isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 1123169-17-4
• MDL Number: MFCD09027541
• PubChem SID: 180680256
• PubChem CID: 45599157

CALCULATED PROPERTIES

• Acid pKa: 3.8585856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5232185
• LogD (pH = 7.4): -1.0656401
• Log P: 2.168855
• Molar Refractivity: 48.3347 cm^3
• Polarizability: 19.136728 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%