3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 122889
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: c1(c(c(on1)C)C(=O)Cl)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1noc(c1C(=O)Cl)C
• InChI: InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3
• InChIKey: BPDBLWKFVXHGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
• Synonyms: 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarbonyl Chloride; NSC 81237; 3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride; 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride; 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride; 3-(2-氯苯基)-5-甲基异噁唑-4-羰基氯

Database IDs

• CAS Number: 25629-50-9
• EC Number: 247-137-4
• MDL Number: MFCD00020811
• Beilstein Number: 791931
• PubChem SID: 162217242
• PubChem CID: 96590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.365385
• LogD (pH = 7.4): 3.3653855
• Log P: 3.3653855
• Molar Refractivity: 63.3334 cm^3
• Polarizability: 24.701601 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-42°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%; 98+%

DETAILS

Toronto Research Chemicals - C379620

Used for preparing isoxazolyl penicillin derivatives.