2-butoxy-2,3-dihydro-1,4,2λ5-benzodioxaphosphinin-2-one

• ChemBase ID: 155680
• Molecular Formular: C11H15O4P
• Molecular Mass: 242.208161
• Monoisotopic Mass: 242.07079559
• SMILES: CCCCOP1(=O)COc2ccccc2O1
• Canonical SMILES: CCCCOP1(=O)COc2c(O1)cccc2
• InChI: InChI=1S/C11H15O4P/c1-2-3-8-14-16(12)9-13-10-6-4-5-7-11(10)15-16/h4-7H,2-3,8-9H2,1H3
• InChIKey: SPJHCIRTIZORLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-2,3-dihydro-1,4,2λ^5-benzodioxaphosphinin-2-one
• IUPAC Traditional name: 2-butoxy-3H-1,4,2λ^5-benzodioxaphosphinin-2-one
• Synonyms: 2-Butoxy-2-oxo-3H-1,4,2-benzodioxaphosphorine; Bomin-3

Database IDs

• MDL Number: MFCD00285577
• PubChem SID: 162249818
• PubChem CID: 4547657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7121632
• LogD (pH = 7.4): 2.7121632
• Log P: 2.7121632
• Molar Refractivity: 59.6557 cm^3
• Polarizability: 24.171349 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥80% (TLC)
• Empirical Formula (Hill Notation): C11H15O4P

DETAILS

Sigma Aldrich - B6806

Biochem/physiol Actions
Selective irreversible inhibitor of carboxylesterases.