[2-ethoxy-2-oxo(1,2-13C2)ethyl]triphenylphosphanium bromide

• ChemBase ID: 138712
• Molecular Formular: C22H22BrO2P
• Molecular Mass: 431.27195068
• Monoisotopic Mass: 430.06078825
• SMILES: CCO[13C](=O)[13CH2][P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CCO[13C](=O)[13CH2][P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1/i18+1,22+1
• InChIKey: VJVZPTPOYCJFNI-WWPGYFPTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-ethoxy-2-oxo(1,2-^1^3C₂)ethyl]triphenylphosphanium bromide
• IUPAC Traditional name: [2-ethoxy-2-oxo(1,2-^1^3C₂)ethyl]triphenylphosphanium bromide
• Synonyms: (Carbethoxymethyl-1,2-13C2)triphenylphosphonium bromide; (乙酯甲基-1,2-13C2)三苯基溴化膦

Database IDs

• CAS Number: 109376-35-4
• PubChem SID: 162232963; 24865741
• PubChem CID: 71310172

CALCULATED PROPERTIES

• Acid pKa: 19.34738
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4009204
• LogD (pH = 7.4): 4.4009204
• Log P: 4.4009204
• Molar Refractivity: 102.9219 cm^3
• Polarizability: 40.63268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 431.23 by atom % calculation
• Linear Formula: C2H5O213C13CH2P(C6H5)3Br

DETAILS

Sigma Aldrich - 411310

Packaging
250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.