3-[5-(4-bromophenyl)-1,2-oxazol-3-yl]propanoic acid

• ChemBase ID: 140630
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: c1cc(ccc1c1cc(no1)CCC(=O)O)Br
• Canonical SMILES: OC(=O)CCc1noc(c1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNO3/c13-9-3-1-8(2-4-9)11-7-10(14-17-11)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: HLKQZCPKIIKIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-bromophenyl)-1,2-oxazol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-bromophenyl)-1,2-oxazol-3-yl]propanoic acid
• Synonyms: 5-(4-Bromophenyl)isoxazole-3-propionic acid; 5-(4-溴苯基)异噁唑-3-丙酸

Database IDs

• CAS Number: 870703-99-4
• MDL Number: MFCD08276790
• PubChem SID: 24884159; 162234871
• PubChem CID: 16217977

CALCULATED PROPERTIES

• Acid pKa: 4.4177713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5147692
• LogD (pH = 7.4): -0.24425521
• Log P: 2.6300032
• Molar Refractivity: 65.6213 cm^3
• Polarizability: 26.116915 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-173 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10BrNO3

DETAILS

Sigma Aldrich - 657980

Packaging
1 g in glass bottle