potassium 4-(bromomethyl)benzoate

C8H6BrKO2 — CID 102001978

IUPACpotassium 4-(bromomethyl)benzoate
SMILESO=C([O-])c1ccc(CBr)cc1.[K+]
InChIInChI=1S/C8H7BrO2.K/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1
InChIKeyVZJXBPKQLYDLOW-UHFFFAOYSA-M
MW253.14 g/mol
LogP-2.05
Rot. Bonds2

About potassium 4-(bromomethyl)benzoate

potassium 4-(bromomethyl)benzoate (PubChem CID 102001978) has the molecular formula C8H6BrKO2 and a molecular weight of 253.14 g/mol. Its IUPAC name is potassium 4-(bromomethyl)benzoate.

Molecular Properties

Compound Namepotassium 4-(bromomethyl)benzoate
PubChem CID102001978
Molecular FormulaC8H6BrKO2
Molecular Weight253.14 g/mol
Exact Mass251.92
IUPAC Namepotassium 4-(bromomethyl)benzoate
SMILESO=C([O-])c1ccc(CBr)cc1.[K+]
InChIInChI=1S/C8H7BrO2.K/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1
InChIKeyVZJXBPKQLYDLOW-UHFFFAOYSA-M
XLogP-2.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(bromomethyl)benzoate
CID 23662147
dipotassium;terephthalate
CID 25981
potassium 4-ethylbenzoate
CID 23708087
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
dilithium;terephthalate
CID 14361651
terephthalate;vanadium(4+)
CID 157213578
barium(2+);bis(4-ethylbenzoate)
CID 101299929
[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
4-[(2-bromoacetyl)oxymethyl]benzoate
CID 154609513
azanium;sodium;terephthalate
CID 18352242
4-(2-chloroethyl)benzoate
CID 7019625
4-(2-azaniumylethyl)benzoate
CID 6951257

Frequently Asked Questions

What is the IUPAC name of potassium 4-(bromomethyl)benzoate?
The IUPAC name of potassium 4-(bromomethyl)benzoate (CID 102001978) is potassium 4-(bromomethyl)benzoate.
What is the SMILES notation for potassium 4-(bromomethyl)benzoate?
The canonical SMILES for potassium 4-(bromomethyl)benzoate is O=C([O-])c1ccc(CBr)cc1.[K+].
What is the InChIKey of potassium 4-(bromomethyl)benzoate?
The InChIKey is VZJXBPKQLYDLOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7BrO2.K/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1.
What are the key properties of potassium 4-(bromomethyl)benzoate?
potassium 4-(bromomethyl)benzoate has a molecular weight of 253.14 g/mol, XLogP of -2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(bromomethyl)benzoate is sourced from PubChem (CID 102001978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).