3-(2,4-dichlorophenyl)-1,2-oxazole

• ChemBase ID: 73995
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)cco1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nocc1
• InChI: InChI=1S/C9H5Cl2NO/c10-6-1-2-7(8(11)5-6)9-3-4-13-12-9/h1-5H
• InChIKey: SPVRCFRPTDHTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1,2-oxazole
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-1,2-oxazole
• Synonyms: 3-(2,4-Dichlorophenyl)isoxazole

Database IDs

• CAS Number: 260973-78-2
• MDL Number: MFCD01313361
• PubChem SID: 162038914
• PubChem CID: 2736050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.578956
• LogD (pH = 7.4): 3.5789564
• Log P: 3.5789564
• Molar Refractivity: 51.8738 cm^3
• Polarizability: 21.02551 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C

Safety Information

• Storage Warning: Irritant