5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 10849
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
• InChIKey: PENHKTNQUJMHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-Methyl-3-phenylisoxazole-4-carboxylic acid; 1-(4-Carboxy-5-methylisoxazol-3-yl)benzene; 5-Methyl-3-phenylisoxazole-4-carboxylic acid; 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid; 5-甲基-3-苯基异噁唑-4-羧酸; 5-甲基-3-苯基异噁唑-4-甲酸

Database IDs

• CAS Number: 1136-45-4
• EC Number: 214-497-9
• MDL Number: MFCD00003153
• Beilstein Number: 164939
• PubChem SID: 160974156; 24848137
• PubChem CID: 14343

CALCULATED PROPERTIES

• Acid pKa: 3.9216514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64313424
• LogD (pH = 7.4): -0.97428304
• Log P: 2.2280111
• Molar Refractivity: 54.6701 cm^3
• Polarizability: 21.361265 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C; 191-194°C; 192-194 °C(lit.)

Safety Information

• Storage Warning: Harmful/Light Sensitive; IRRITANT
• RTECS: NY2750000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H313
• GHS Precautionary statements: P264-P270-P301+P312-P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C11H9NO3

DETAILS

Sigma Aldrich - 134198

Packaging
25, 100 g in glass bottle