tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate

C12H13BrCl2O2 — CID 146627364

IUPACtert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate
SMILESCC(C)(C)OC(=O)c1c(Cl)cc(CBr)cc1Cl
InChIInChI=1S/C12H13BrCl2O2/c1-12(2,3)17-11(16)10-8(14)4-7(6-13)5-9(10)15/h4-5H,6H2,1-3H3
InChIKeyZGAVJCVUVQJWJN-UHFFFAOYSA-N
MW340.04 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate

tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate (PubChem CID 146627364) has the molecular formula C12H13BrCl2O2 and a molecular weight of 340.04 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate
PubChem CID146627364
Molecular FormulaC12H13BrCl2O2
Molecular Weight340.04 g/mol
Exact Mass337.95
IUPAC Nametert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate
SMILESCC(C)(C)OC(=O)c1c(Cl)cc(CBr)cc1Cl
InChIInChI=1S/C12H13BrCl2O2/c1-12(2,3)17-11(16)10-8(14)4-7(6-13)5-9(10)15/h4-5H,6H2,1-3H3
InChIKeyZGAVJCVUVQJWJN-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.04
LogP ≤ 54.84
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

methyl 4-(bromomethyl)-2-chloro-6-cyanobenzoate
CID 131305909
tert-butyl 5-(bromomethyl)-2-methoxypyridine-3-carboxylate
CID 176589847
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 3-bromo-6-chloro-2-hydroxybenzoate
CID 129132963
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl 2-bromo-4-chloropyridine-3-carboxylate
CID 166524653
methyl 2,6-dichloro-4-(hydroxymethyl)benzoate
CID 66712920
tert-butyl 3-chloro-2,6-dimethylbenzoate
CID 170757058
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
3-O-tert-butyl 2-O-methyl 5-(bromomethyl)-7-nitro-1H-indole-2,3-dicarboxylate
CID 68735935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate?
The IUPAC name of tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate (CID 146627364) is tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate is CC(C)(C)OC(=O)c1c(Cl)cc(CBr)cc1Cl.
What is the InChIKey of tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate?
The InChIKey is ZGAVJCVUVQJWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O2/c1-12(2,3)17-11(16)10-8(14)4-7(6-13)5-9(10)15/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate?
tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate has a molecular weight of 340.04 g/mol, XLogP of 4.84, 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)-2,6-dichlorobenzoate is sourced from PubChem (CID 146627364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).