6-chloro-1,3-benzoxazole

• ChemBase ID: 291885
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: Clc1cc2c(cc1)nco2
• Canonical SMILES: Clc1ccc2c(c1)ocn2
• InChI: InChI=1S/C7H4ClNO/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H
• InChIKey: JJOOKXUUVWIARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-benzoxazole
• IUPAC Traditional name: 6-chloro-1,3-benzoxazole
• Synonyms: 6-Chlorobenzo[d]oxazole

Database IDs

• CAS Number: 227197-72-0
• MDL Number: MFCD09027437
• PubChem SID: 180677416
• PubChem CID: 9350362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9239085
• LogD (pH = 7.4): 1.92391
• Log P: 1.9239101
• Molar Refractivity: 37.5279 cm^3
• Polarizability: 15.692056 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%