4-[(2-bromoacetyl)oxymethyl]benzoate

C10H8BrO4- — CID 154609513

IUPAC4-[(2-bromoacetyl)oxymethyl]benzoate
SMILESO=C(CBr)OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C10H9BrO4/c11-5-9(12)15-6-7-1-3-8(4-2-7)10(13)14/h1-4H,5-6H2,(H,13,14)/p-1
InChIKeyFCYBADTVAPIBNB-UHFFFAOYSA-M
MW272.07 g/mol
LogP0.49
Rot. Bonds4

About 4-[(2-bromoacetyl)oxymethyl]benzoate

4-[(2-bromoacetyl)oxymethyl]benzoate (PubChem CID 154609513) has the molecular formula C10H8BrO4- and a molecular weight of 272.07 g/mol. Its IUPAC name is 4-[(2-bromoacetyl)oxymethyl]benzoate.

Molecular Properties

Compound Name4-[(2-bromoacetyl)oxymethyl]benzoate
PubChem CID154609513
Molecular FormulaC10H8BrO4-
Molecular Weight272.07 g/mol
Exact Mass270.96
IUPAC Name4-[(2-bromoacetyl)oxymethyl]benzoate
SMILESO=C(CBr)OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C10H9BrO4/c11-5-9(12)15-6-7-1-3-8(4-2-7)10(13)14/h1-4H,5-6H2,(H,13,14)/p-1
InChIKeyFCYBADTVAPIBNB-UHFFFAOYSA-M
XLogP0.49
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl 2-bromoacetate
CID 173355646
potassium 4-(bromomethyl)benzoate
CID 102001978
sodium 4-(bromomethyl)benzoate
CID 23662147
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
CID 15361604
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
[3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate
CID 87214658
silver 4-[[oxido-bis(phenylmethoxy)phosphaniumyl]oxymethyl]benzoate
CID 101062757
barium(2+);bis(4-ethylbenzoate)
CID 101299929
4-(3-bromo-2-oxopropoxy)benzoate
CID 155784630

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromoacetyl)oxymethyl]benzoate?
The IUPAC name of 4-[(2-bromoacetyl)oxymethyl]benzoate (CID 154609513) is 4-[(2-bromoacetyl)oxymethyl]benzoate.
What is the SMILES notation for 4-[(2-bromoacetyl)oxymethyl]benzoate?
The canonical SMILES for 4-[(2-bromoacetyl)oxymethyl]benzoate is O=C(CBr)OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(2-bromoacetyl)oxymethyl]benzoate?
The InChIKey is FCYBADTVAPIBNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9BrO4/c11-5-9(12)15-6-7-1-3-8(4-2-7)10(13)14/h1-4H,5-6H2,(H,13,14)/p-1.
What are the key properties of 4-[(2-bromoacetyl)oxymethyl]benzoate?
4-[(2-bromoacetyl)oxymethyl]benzoate has a molecular weight of 272.07 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromoacetyl)oxymethyl]benzoate is sourced from PubChem (CID 154609513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).