6-chloro-1,2-benzoxazole

• ChemBase ID: 810683
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: c12oncc1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)onc2
• InChI: InChI=1S/C7H4ClNO/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H
• InChIKey: WXVYFIRLSWWDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-benzoxazole
• IUPAC Traditional name: 6-chloro-1,2-benzoxazole
• Synonyms: 6-CHLORO-1,2-BENZISOXAZOLE

Database IDs

• CAS Number: 39835-07-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9607136
• LogD (pH = 7.4): 1.9607137
• Log P: 1.9607137
• Molar Refractivity: 38.6325 cm^3
• Polarizability: 15.698747 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%