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

• ChemBase ID: 90900
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: n1c(oc(c1)c1ccc(cc1)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNO3/c13-9-3-1-8(2-4-9)10-7-14-11(17-10)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: JLFDJAGKPSZXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoic acid
• Synonyms: 3-[5-(4-Bromophenyl)-1,3-oxazol-2-yl]propanoic acid 97%; 5-(4-Bromophenyl)oxazole-2-propionic acid; 5-(4-溴苯基)噁唑-2-丙酸

Database IDs

• CAS Number: 23464-96-2
• MDL Number: MFCD07784410
• PubChem SID: 24884367; 162077609
• PubChem CID: 16044718

CALCULATED PROPERTIES

• Acid pKa: 4.3826056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0512909
• LogD (pH = 7.4): -0.7023818
• Log P: 2.1990438
• Molar Refractivity: 64.7379 cm^3
• Polarizability: 26.114143 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C; 160-164°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 658561

Packaging
1, 10 g in glass bottle