4-chloro-3-phenyl-2,1-benzoxazole

• ChemBase ID: 110999
• Molecular Formular: C13H8ClNO
• Molecular Mass: 229.66172
• Monoisotopic Mass: 229.02944156
• SMILES: Clc1cccc2noc(c3ccccc3)c12
• Canonical SMILES: Clc1cccc2c1c(on2)c1ccccc1
• InChI: InChI=1S/C13H8ClNO/c14-10-7-4-8-11-12(10)13(16-15-11)9-5-2-1-3-6-9/h1-8H
• InChIKey: KRTKCZJFVDRDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-phenyl-2,1-benzoxazole
• IUPAC Traditional name: 4-chloro-3-phenyl-2,1-benzoxazole
• Synonyms: 5-CHLORO-3-PHENYLANTHRANIL

Database IDs

• CAS Number: 719-64-2
• EC Number: 211-950-2
• PubChem SID: 162097058
• PubChem CID: 69752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8843884
• LogD (pH = 7.4): 3.8843894
• Log P: 3.8843894
• Molar Refractivity: 63.3967 cm^3
• Polarizability: 26.716333 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217363

MP Biomedicals Rare Chemical collection