triphenyl(3-phenylprop-2-en-1-yl)phosphanium chloride

• ChemBase ID: 138055
• Molecular Formular: C27H24ClP
• Molecular Mass: 414.906221
• Monoisotopic Mass: 414.13041508
• SMILES: c1ccc(cc1)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: c1ccc(cc1)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C27H24P.ClH/c1-5-14-24(15-6-1)16-13-23-28(25-17-7-2-8-18-25,26-19-9-3-10-20-26)27-21-11-4-12-22-27;/h1-22H,23H2;1H/q+1;/p-1
• InChIKey: NBGQQOBCTPJEFE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl(3-phenylprop-2-en-1-yl)phosphanium chloride
• IUPAC Traditional name: triphenyl(3-phenylprop-2-en-1-yl)phosphanium chloride
• Synonyms: Cinnamyltriphenylphosphonium chloride; 肉桂基三苯基氯化膦

Database IDs

• CAS Number: 1530-35-4
• EC Number: 216-225-4
• MDL Number: MFCD00051884
• PubChem SID: 162232314
• PubChem CID: 6436301

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9621797
• LogD (pH = 7.4): 6.9621797
• Log P: 6.9621797
• Molar Refractivity: 122.1524 cm^3
• Polarizability: 47.624763 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 225-227 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5CH=CHCH2P(C6H5)3Cl