5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 17837
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c2ccc(cc2)C)cc(no1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-6H,1H3,(H,13,14)
• InChIKey: DDCNRVJWVNUYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(4-methylphenyl)-1,2-oxazole-3-carboxylic acid; 5-p-Tolyl-isoxazole-3-carboxylic acid; 5-(4-methylphenyl)isoxazole-3-carboxylic acid; 5-(p-tolyl)isoxazole-3-carboxylic acid; 5-(4-Methylphenyl)isoxazole-3-carboxylic acid; 5-(4-甲基苯基)异噻唑-3-羧酸

Database IDs

• CAS Number: 33282-21-2
• MDL Number: MFCD04969583
• PubChem SID: 24883365; 160981144
• PubChem CID: 973883

CALCULATED PROPERTIES

• Acid pKa: 3.906014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8619726
• LogD (pH = 7.4): -0.7486018
• Log P: 2.4618723
• Molar Refractivity: 54.4391 cm^3
• Polarizability: 21.368221 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 °C (dec.)(lit.)
• Partition Coefficient: 2.31
• Hydrophobicity(logP): 2.944

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-42/43
• Safety Statements: 26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H9NO3

DETAILS

Sigma Aldrich - 644986

Packaging
1, 5 g in glass bottle