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

• ChemBase ID: 31632
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(oc(nc1)CCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO3/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: XKDNEJYXLSVRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoic acid
• Synonyms: 3-[5-(4-Chloro-phenyl)-oxazol-2-yl]-propionic acid; 5-(4-Chlorophenyl)oxazole-2-propionic acid; 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoic acid; 5-(4-氯苯基)噁唑-2-丙酸

Database IDs

• CAS Number: 23464-95-1
• MDL Number: MFCD07784409
• PubChem SID: 24884366; 160994939
• PubChem CID: 16044717

CALCULATED PROPERTIES

• Acid pKa: 4.338515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84564376
• LogD (pH = 7.4): -0.9003656
• Log P: 2.0343359
• Molar Refractivity: 61.9199 cm^3
• Polarizability: 25.184153 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149 °C
• Hydrophobicity(logP): 2.18

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• 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: 95%; 97%
• Empirical Formula (Hill Notation): C12H10ClNO3

DETAILS

Sigma Aldrich - 658553

Packaging
1, 10 g in glass bottle