tert-butyl 4-(bromomethyl)benzenecarboperoxoate

C12H15BrO3 — CID 14205062

IUPACtert-butyl 4-(bromomethyl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H15BrO3/c1-12(2,3)16-15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyBBFIKHJLZZHERU-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl 4-(bromomethyl)benzenecarboperoxoate

tert-butyl 4-(bromomethyl)benzenecarboperoxoate (PubChem CID 14205062) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)benzenecarboperoxoate
PubChem CID14205062
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nametert-butyl 4-(bromomethyl)benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H15BrO3/c1-12(2,3)16-15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyBBFIKHJLZZHERU-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-(bromomethyl)benzoyl] 4-(bromomethyl)benzenecarboperoxoate
CID 19792326
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate
CID 174628036
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
tritert-butyl 5-(4-ethylbenzoyl)benzene-1,2,3-tricarboperoxoate
CID 139754710
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)benzenecarboperoxoate?
The IUPAC name of tert-butyl 4-(bromomethyl)benzenecarboperoxoate (CID 14205062) is tert-butyl 4-(bromomethyl)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 4-(bromomethyl)benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(CBr)cc1.
What is the InChIKey of tert-butyl 4-(bromomethyl)benzenecarboperoxoate?
The InChIKey is BBFIKHJLZZHERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2,3)16-15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)benzenecarboperoxoate?
tert-butyl 4-(bromomethyl)benzenecarboperoxoate has a molecular weight of 287.15 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)benzenecarboperoxoate is sourced from PubChem (CID 14205062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).