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Phenethyltriphenylphosphonium Bromide

CAT: 0572-TRC-P321580-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P321580-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
53213-26-6
Synonyms
Phenethyltriphenylphosphonium Bromide
Hazard Statement
No Data Available
Smiles
[Br-].C(C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4
Molecular Formula
C26 H24 P . Br
Molecular Weight
447.346
InChI
InChI=1S/C26H24P.BrH/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1
Additionnal Information
IUPAC name: triphenyl(2-phenylethyl)phosphanium;bromide
Shipping Conditions
Room Temperature

Chemical Information

Phenethyltriphenylphosphonium bromide
CAS Number53213-26-6
PubChem CID10863251
IUPAC Nametriphenyl(2-phenylethyl)phosphanium bromide
Molecular FormulaC26H24BrP
Molecular Weight447.3
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity360
SMILES
C1=CC=C(C=C1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
InChI
InChI=1S/C26H24P.BrH/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1
InChIKey
WOPGHMKDMNSLIR-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Phenethyltriphenylphosphonium bromide
CAS: 53213-26-6
CID: 10863251
Formula: C26H24BrP
MW: 447.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass446.07990
Monoisotopic Mass446.07990
Topological Polar Surface Area0 Ų
Heavy Atom Count28
Formal Charge0
Complexity360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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