3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 85602
• Molecular Formular: C11H6Cl3NO2
• Molecular Mass: 290.52984
• Monoisotopic Mass: 288.94641148
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)Cl
• Canonical SMILES: Clc1cccc(c1c1noc(c1C(=O)Cl)C)Cl
• InChI: InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3
• InChIKey: IZQGELJKDARDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
• Synonyms: 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl Chloride; 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride

Database IDs

• CAS Number: 4462-55-9
• MDL Number: MFCD00052556
• PubChem SID: 162072718
• PubChem CID: 78212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.96943
• LogD (pH = 7.4): 3.9694302
• Log P: 3.9694302
• Molar Refractivity: 68.1382 cm^3
• Polarizability: 26.649368 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - D435790

Used for preparing isoxazolyl penicillin derivatives.