(13C)methyltriphenylphosphanium iodide

• ChemBase ID: 149069
• Molecular Formular: C19H18IP
• Molecular Mass: 405.21710584
• Monoisotopic Mass: 405.02244004
• SMILES: [13CH3][P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• Canonical SMILES: [13CH3][P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C19H18P.HI/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1/i1+1
• InChIKey: JNMIXMFEVJHFNY-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methyltriphenylphosphanium iodide
• IUPAC Traditional name: (^1^3C)methyltriphenylphosphanium iodide
• Synonyms: Methyl-13C-triphenylphosphonium iodide; 甲基-13C-三苯基碘化膦

Database IDs

• CAS Number: 81826-67-7
• MDL Number: MFCD00011805
• PubChem SID: 24856857; 162243237
• PubChem CID: 11014978

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.731569
• LogD (pH = 7.4): 4.731569
• Log P: 4.731569
• Molar Refractivity: 87.172 cm^3
• Polarizability: 34.434486 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 405.23 by atom % calculation
• Linear Formula: 13CH3P(C6H5)3I

DETAILS

Sigma Aldrich - 283002

Packaging
1 g in glass bottle
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.