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

• ChemBase ID: 17841
• Molecular Formular: C10H5Cl2NO2
• Molecular Mass: 242.0582
• Monoisotopic Mass: 240.96973377
• SMILES: c1(c2ccc(cc2)Cl)cc(no1)C(=O)Cl
• Canonical SMILES: Clc1ccc(cc1)c1onc(c1)C(=O)Cl
• InChI: InChI=1S/C10H5Cl2NO2/c11-7-3-1-6(2-4-7)9-5-8(10(12)14)13-15-9/h1-5H
• InChIKey: LWLKKTAJTAONRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl chloride
• IUPAC Traditional name: 5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl chloride
• Synonyms: 5-(4-Chloro-phenyl)-isoxazole-3-carbonyl chloride

Database IDs

• MDL Number: MFCD04969970
• PubChem SID: 160981148
• PubChem CID: 6485379

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.0858252
• LogD (pH = 7.4): 3.0858252
• Log P: 3.0858252
• Molar Refractivity: 58.0612 cm^3
• Polarizability: 22.941519 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false