2-(5-phenyl-1,3-oxazol-2-yl)benzoic acid

• ChemBase ID: 57796
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1(ncc(o1)c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1ncc(o1)c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-16(19)13-9-5-4-8-12(13)15-17-10-14(20-15)11-6-2-1-3-7-11/h1-10H,(H,18,19)
• InChIKey: HEIBWPHLFHWDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-1,3-oxazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(5-phenyl-1,3-oxazol-2-yl)benzoic acid
• Synonyms: 2-(5-Phenyl-1,3-oxazol-2-yl)benzoic acid; 2-(5-Phenyl-2-oxazolyl)benzoic acid; 2-(5-苯基-2-噁唑基)苯甲酸

Database IDs

• CAS Number: 23464-97-3
• MDL Number: MFCD00427229
• PubChem SID: 24885590; 162062559
• PubChem CID: 555391

CALCULATED PROPERTIES

• Acid pKa: 3.0452268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74148077
• LogD (pH = 7.4): -0.30454263
• Log P: 3.164717
• Molar Refractivity: 84.1389 cm^3
• Polarizability: 29.880297 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-199 °C
• Hydrophobicity(logP): 2.962

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C16H11NO3

DETAILS

Sigma Aldrich - 680737

Packaging
5 g in glass bottle