bromo(diethoxyphosphoryl)methyl propanoate

• ChemBase ID: 295113
• Molecular Formular: C8H16BrO5P
• Molecular Mass: 303.087401
• Monoisotopic Mass: 301.99187224
• SMILES: CCC(=O)OC(P(=O)(OCC)OCC)Br
• Canonical SMILES: CCOP(=O)(C(OC(=O)CC)Br)OCC
• InChI: InChI=1S/C8H16BrO5P/c1-4-7(10)14-8(9)15(11,12-5-2)13-6-3/h8H,4-6H2,1-3H3
• InChIKey: VSFQVYLIMZAXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(diethoxyphosphoryl)methyl propanoate
• IUPAC Traditional name: bromo(diethoxyphosphoryl)methyl propanoate
• Synonyms: Triethyl phosphonobromoacetate

Database IDs

• CAS Number: 23755-73-9
• PubChem SID: 180680644
• PubChem CID: 73994998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5110266
• LogD (pH = 7.4): 2.5110266
• Log P: 2.5110266
• Molar Refractivity: 58.9358 cm^3
• Polarizability: 24.011248 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%