tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate

C12H14BrClO3 — CID 142585779

IUPACtert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClO3/c1-12(2,3)17-11(15)7-16-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3
InChIKeyLLUMBYXJBVOGCI-UHFFFAOYSA-N
MW321.60 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate

tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate (PubChem CID 142585779) has the molecular formula C12H14BrClO3 and a molecular weight of 321.60 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
PubChem CID142585779
Molecular FormulaC12H14BrClO3
Molecular Weight321.60 g/mol
Exact Mass319.98
IUPAC Nametert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H14BrClO3/c1-12(2,3)17-11(15)7-16-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3
InChIKeyLLUMBYXJBVOGCI-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
methyl 2-(4-bromo-3-chlorophenoxy)acetate
CID 171692268
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
CID 171627438
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
2-bromo-1-chloro-4-(methoxymethoxy)benzene
CID 162421095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate?
The IUPAC name of tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate (CID 142585779) is tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate is CC(C)(C)OC(=O)COc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate?
The InChIKey is LLUMBYXJBVOGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO3/c1-12(2,3)17-11(15)7-16-8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate?
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate has a molecular weight of 321.60 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 142585779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).