2-(oxan-4-yloxy)benzoyl chloride

• ChemBase ID: 89645
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: O(C1CCOCC1)c1c(cccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccccc1OC1CCOCC1
• InChI: InChI=1S/C12H13ClO3/c13-12(14)10-3-1-2-4-11(10)16-9-5-7-15-8-6-9/h1-4,9H,5-8H2
• InChIKey: FYJPOEFQSOXMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yloxy)benzoyl chloride
• IUPAC Traditional name: 2-(oxan-4-yloxy)benzoyl chloride
• Synonyms: 2-(tetrahydropyran-4-yloxy)benzoyl chloride; 2-(Tetrahydro-2H-pyran-4-yloxy)benzoyl chloride 97%

Database IDs

• CAS Number: 906352-68-9
• MDL Number: MFCD09025870
• PubChem SID: 162076508
• PubChem CID: 24229514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9676732
• LogD (pH = 7.4): 1.9676732
• Log P: 1.9676732
• Molar Refractivity: 62.1114 cm^3
• Polarizability: 23.960135 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%