tert-butyl 4-(bromomethyl)benzoate

C12H15BrO2 — CID 11414578

IUPACtert-butyl 4-(bromomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyGSIBTIUXYYFCPU-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 4-(bromomethyl)benzoate

tert-butyl 4-(bromomethyl)benzoate (PubChem CID 11414578) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)benzoate
PubChem CID11414578
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nametert-butyl 4-(bromomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
InChIKeyGSIBTIUXYYFCPU-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.54
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

CID 7150
CID 7150
CID 8441
CID 8441
CID 8698
CID 8698
CID 22932
CID 22932
CID 23235
CID 23235
CID 16846
CID 16846
CID 11966
CID 11966
CID 5367706
CID 5367706
CID 21265
CID 21265
CID 7165
CID 7165
CID 61048
CID 61048
CID 7193
CID 7193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)benzoate?
The IUPAC name of tert-butyl 4-(bromomethyl)benzoate (CID 11414578) is tert-butyl 4-(bromomethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)benzoate?
The canonical SMILES for tert-butyl 4-(bromomethyl)benzoate is CC(C)(C)OC(=O)c1ccc(CBr)cc1.
What is the InChIKey of tert-butyl 4-(bromomethyl)benzoate?
The InChIKey is GSIBTIUXYYFCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-12(2,3)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)benzoate?
tert-butyl 4-(bromomethyl)benzoate has a molecular weight of 271.15 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)benzoate is sourced from PubChem (CID 11414578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).