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

• ChemBase ID: 18235
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(c(c(on1)C)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1noc(c1C(=O)O)C
• InChI: InChI=1S/C11H8ClNO3/c1-6-9(11(14)15)10(13-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)
• InChIKey: UVEPOHNXGXVOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(2-Chloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid; 3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid; 4-Carboxy-3-(2-chlorophenyl)-5-methylisoxazole; 3-(2-Chlorophenyl)-5-methylisoxazole-4-carboxylic acid; 5-Methyl-3-(2'-chlorophenyl)-4-isoxazolecarboxylic acid; 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid; 3-(2-氯苯基)-5-甲基异唑-4-羧酸

Database IDs

• CAS Number: 23598-72-3
• EC Number: 245-770-0
• MDL Number: MFCD00020813
• Beilstein Number: 791928
• PubChem SID: 160981542
• PubChem CID: 90203

CALCULATED PROPERTIES

• Acid pKa: 3.9202995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2458982
• LogD (pH = 7.4): -0.3709415
• Log P: 2.8320558
• Molar Refractivity: 59.4749 cm^3
• Polarizability: 23.276154 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-189°C; 187-192°C; 194 - 196°C
• Hydrophobicity(logP): 2.001

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 98+%