sodium 3-(bromomethyl)benzoate

C8H6BrNaO2 — CID 102001976

IUPACsodium 3-(bromomethyl)benzoate
SMILESO=C([O-])c1cccc(CBr)c1.[Na+]
InChIInChI=1S/C8H7BrO2.Na/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1
InChIKeyWZMSIFMTTHVPGP-UHFFFAOYSA-M
MW237.03 g/mol
LogP-2.05
Rot. Bonds2

About sodium 3-(bromomethyl)benzoate

sodium 3-(bromomethyl)benzoate (PubChem CID 102001976) has the molecular formula C8H6BrNaO2 and a molecular weight of 237.03 g/mol. Its IUPAC name is sodium 3-(bromomethyl)benzoate.

Molecular Properties

Compound Namesodium 3-(bromomethyl)benzoate
PubChem CID102001976
Molecular FormulaC8H6BrNaO2
Molecular Weight237.03 g/mol
Exact Mass235.94
IUPAC Namesodium 3-(bromomethyl)benzoate
SMILESO=C([O-])c1cccc(CBr)c1.[Na+]
InChIInChI=1S/C8H7BrO2.Na/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1
InChIKeyWZMSIFMTTHVPGP-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 ≤ 500237.03
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

1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
3-(chloromethyl)benzoate chloride
CID 22464899
sodium 4-(bromomethyl)benzoate
CID 23662147
sodium 3-pentylbenzoate
CID 169082106
3-(methylsulfanylmethyl)benzoate
CID 7129113
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
lithium 3-butylbenzoate
CID 101299949
3-octylbenzoate
CID 140615261
sodium 3-carboxybenzoate
CID 23668865
potassium 4-(bromomethyl)benzoate
CID 102001978
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594

Frequently Asked Questions

What is the IUPAC name of sodium 3-(bromomethyl)benzoate?
The IUPAC name of sodium 3-(bromomethyl)benzoate (CID 102001976) is sodium 3-(bromomethyl)benzoate.
What is the SMILES notation for sodium 3-(bromomethyl)benzoate?
The canonical SMILES for sodium 3-(bromomethyl)benzoate is O=C([O-])c1cccc(CBr)c1.[Na+].
What is the InChIKey of sodium 3-(bromomethyl)benzoate?
The InChIKey is WZMSIFMTTHVPGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7BrO2.Na/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3-(bromomethyl)benzoate?
sodium 3-(bromomethyl)benzoate has a molecular weight of 237.03 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 sodium 3-(bromomethyl)benzoate is sourced from PubChem (CID 102001976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).