1,4-bis(bromomethyl)benzene;tributylphosphanium

C20H36Br2P+ — CID 19032175

IUPAC1,4-bis(bromomethyl)benzene;tributylphosphanium
SMILESBrCc1ccc(CBr)cc1.CCCC[PH+](CCCC)CCCC
InChIInChI=1S/C12H27P.C8H8Br2/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-5-7-1-2-8(6-10)4-3-7/h4-12H2,1-3H3;1-4H,5-6H2/p+1
InChIKeyCMRNUZQZDSSWOW-UHFFFAOYSA-O
MW467.29 g/mol
LogP8.08
Rot. Bonds11

About 1,4-bis(bromomethyl)benzene;tributylphosphanium

1,4-bis(bromomethyl)benzene;tributylphosphanium (PubChem CID 19032175) has the molecular formula C20H36Br2P+ and a molecular weight of 467.29 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)benzene;tributylphosphanium.

Molecular Properties

Compound Name1,4-bis(bromomethyl)benzene;tributylphosphanium
PubChem CID19032175
Molecular FormulaC20H36Br2P+
Molecular Weight467.29 g/mol
Exact Mass465.09
IUPAC Name1,4-bis(bromomethyl)benzene;tributylphosphanium
SMILESBrCc1ccc(CBr)cc1.CCCC[PH+](CCCC)CCCC
InChIInChI=1S/C12H27P.C8H8Br2/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-5-7-1-2-8(6-10)4-3-7/h4-12H2,1-3H3;1-4H,5-6H2/p+1
InChIKeyCMRNUZQZDSSWOW-UHFFFAOYSA-O
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.29
LogP ≤ 58.08
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

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1-(bromomethyl)-4-ethylbenzene;ethylbenzene
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3-[[4-(bromomethyl)phenyl]methyl]-2-butyl-5,5-dimethylimidazol-4-one;ethane
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CID 19023327
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
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CID 11367930

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)benzene;tributylphosphanium?
The IUPAC name of 1,4-bis(bromomethyl)benzene;tributylphosphanium (CID 19032175) is 1,4-bis(bromomethyl)benzene;tributylphosphanium.
What is the SMILES notation for 1,4-bis(bromomethyl)benzene;tributylphosphanium?
The canonical SMILES for 1,4-bis(bromomethyl)benzene;tributylphosphanium is BrCc1ccc(CBr)cc1.CCCC[PH+](CCCC)CCCC.
What is the InChIKey of 1,4-bis(bromomethyl)benzene;tributylphosphanium?
The InChIKey is CMRNUZQZDSSWOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H27P.C8H8Br2/c1-4-7-10-13(11-8-5-2)12-9-6-3;9-5-7-1-2-8(6-10)4-3-7/h4-12H2,1-3H3;1-4H,5-6H2/p+1.
What are the key properties of 1,4-bis(bromomethyl)benzene;tributylphosphanium?
1,4-bis(bromomethyl)benzene;tributylphosphanium has a molecular weight of 467.29 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)benzene;tributylphosphanium is sourced from PubChem (CID 19032175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).