5-(3,4-dichlorophenyl)-1,2-oxazole

• ChemBase ID: 10263
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: c1cnoc1c1ccc(c(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)c1ccno1
• InChI: InChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H
• InChIKey: IKNOHHYCVNOHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)-1,2-oxazole
• Synonyms: 5-(3,4-Dichlorophenyl)isoxazole

Database IDs

• MDL Number: MFCD02183535
• PubChem SID: 160973570
• PubChem CID: 2736053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1131048
• LogD (pH = 7.4): 3.113107
• Log P: 3.113107
• Molar Refractivity: 52.1233 cm^3
• Polarizability: 21.042553 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false