3-(5-chloro-1,3-benzoxazol-2-yl)benzoyl chloride

• ChemBase ID: 28645
• Molecular Formular: C14H7Cl2NO2
• Molecular Mass: 292.11688
• Monoisotopic Mass: 290.98538383
• SMILES: n1c(oc2c1cc(cc2)Cl)c1cc(C(=O)Cl)ccc1
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)c1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C14H7Cl2NO2/c15-10-4-5-12-11(7-10)17-14(19-12)9-3-1-2-8(6-9)13(16)18/h1-7H
• InChIKey: FIOYEQTZWHZGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1,3-benzoxazol-2-yl)benzoyl chloride
• IUPAC Traditional name: 3-(5-chloro-1,3-benzoxazol-2-yl)benzoyl chloride
• Synonyms: 3-(5-Chloro-1,3-benzoxazol-2-yl)benzoyl chloride

Database IDs

• MDL Number: MFCD09972076
• PubChem SID: 160991952
• PubChem CID: 20556664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1395917
• LogD (pH = 7.4): 4.1395926
• Log P: 4.1395926
• Molar Refractivity: 83.7442 cm^3
• Polarizability: 29.714846 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false