6-chloro-1,3-benzoxazole-2-carbaldehyde

• ChemBase ID: 804531
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: c12oc(nc1ccc(c2)Cl)C=O
• Canonical SMILES: O=Cc1nc2c(o1)cc(cc2)Cl
• InChI: InChI=1S/C8H4ClNO2/c9-5-1-2-6-7(3-5)12-8(4-11)10-6/h1-4H
• InChIKey: CYYBHOFRZHOTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 6-chloro-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 6-CHLORO-1,3-BENZOXAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.30265
• LogD (pH = 7.4): 2.3026502
• Log P: 2.3026502
• Molar Refractivity: 43.5759 cm^3
• Polarizability: 17.62499 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%