3-bromo-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 66501
• Molecular Formular: C4H2BrNO3
• Molecular Mass: 191.96758
• Monoisotopic Mass: 190.92180493
• SMILES: o1nc(cc1C(=O)O)Br
• Canonical SMILES: OC(=O)c1cc(no1)Br
• InChI: InChI=1S/C4H2BrNO3/c5-3-1-2(4(7)8)9-6-3/h1H,(H,7,8)
• InChIKey: YNIMFLBFJCGBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-bromo-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-Bromoisoxazole-5-carboxylic acid; 3-Bromo-5-carboxyisoxazole; 3-Bromo-1,2-oxazole-5-carboxylic acid; 3-Bromo-5-carboxy-1,2-oxazole

Database IDs

• CAS Number: 6567-35-7
• MDL Number: MFCD07368611
• PubChem SID: 162032239
• PubChem CID: 327716

CALCULATED PROPERTIES

• Acid pKa: 2.91
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6542101
• LogD (pH = 7.4): -2.5946996
• Log P: 0.88964987
• Molar Refractivity: 33.0987 cm^3
• Polarizability: 12.127182 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-175°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%