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

• ChemBase ID: 799305
• Molecular Formular: C8H4BrNO3
• Molecular Mass: 242.02626
• Monoisotopic Mass: 240.93745499
• SMILES: c12oc(nc1c(ccc2)Br)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C8H4BrNO3/c9-4-2-1-3-5-6(4)10-7(13-5)8(11)12/h1-3H,(H,11,12)
• InChIKey: XHOMXNKFAYGPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 4-Bromo-benzooxazole-2-carboxylic acid

Database IDs

• CAS Number: 944907-35-1

CALCULATED PROPERTIES

• Acid pKa: 2.6812975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61839664
• LogD (pH = 7.4): -1.3785126
• Log P: 2.123746
• Molar Refractivity: 47.0793 cm^3
• Polarizability: 19.138817 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%