[2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium

C27H25BrP+ — CID 5143606

IUPAC[2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium
SMILESBrCCc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25BrP/c28-21-20-23-12-10-11-13-24(23)22-29(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-19H,20-22H2/q+1
InChIKeyHTAYVWRLBQKYPF-UHFFFAOYSA-N
MW460.38 g/mol
LogP6.12
Rot. Bonds7

About [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium

[2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium (PubChem CID 5143606) has the molecular formula C27H25BrP+ and a molecular weight of 460.38 g/mol. Its IUPAC name is [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium
PubChem CID5143606
Molecular FormulaC27H25BrP+
Molecular Weight460.38 g/mol
Exact Mass459.09
IUPAC Name[2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium
SMILESBrCCc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25BrP/c28-21-20-23-12-10-11-13-24(23)22-29(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-19H,20-22H2/q+1
InChIKeyHTAYVWRLBQKYPF-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-octylphenyl)methyl-triphenylphosphanium
CID 90019944
(2-bromophenyl)methyl-triphenylphosphanium;hydrobromide
CID 174764929
naphthalen-1-ylmethyl(triphenyl)phosphanium
CID 2734114
(2-ethylphenyl)methyl-triphenylphosphanium bromide
CID 87630511
(2-hydroxyphenyl)methyl-triphenylphosphanium iodide
CID 158901182
(2-methylphenyl)methyl-triphenylphosphanium iodide
CID 169490817
(5-bromonaphthalen-1-yl)methyl-triphenylphosphanium
CID 131887795
triphenyl-[(2-propan-2-ylphenyl)methyl]phosphanium
CID 87942469
1-(2-bromoethyl)-2-propylbenzene
CID 70218831
2-(2-bromoethyl)benzenethiol
CID 22048103
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
(2-methylphenyl)methyl-triphenylphosphanium;trichlorocopper(1-)
CID 19429058

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium?
The IUPAC name of [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium (CID 5143606) is [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium is BrCCc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium?
The InChIKey is HTAYVWRLBQKYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrP/c28-21-20-23-12-10-11-13-24(23)22-29(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-19H,20-22H2/q+1.
What are the key properties of [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium?
[2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium has a molecular weight of 460.38 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 5143606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).