methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate

C9H8BrClO3 — CID 171027468

IUPACmethyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate
SMILESCOC(=O)Cc1ccc(Br)c(O)c1Cl
InChIInChI=1S/C9H8BrClO3/c1-14-7(12)4-5-2-3-6(10)9(13)8(5)11/h2-3,13H,4H2,1H3
InChIKeyLYBAHAPTGCHOCO-UHFFFAOYSA-N
MW279.52 g/mol
LogP2.52
Rot. Bonds2

About methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate

methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate (PubChem CID 171027468) has the molecular formula C9H8BrClO3 and a molecular weight of 279.52 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate
PubChem CID171027468
Molecular FormulaC9H8BrClO3
Molecular Weight279.52 g/mol
Exact Mass277.93
IUPAC Namemethyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate
SMILESCOC(=O)Cc1ccc(Br)c(O)c1Cl
InChIInChI=1S/C9H8BrClO3/c1-14-7(12)4-5-2-3-6(10)9(13)8(5)11/h2-3,13H,4H2,1H3
InChIKeyLYBAHAPTGCHOCO-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-2-chloro-4-iodophenyl)acetate
CID 171027522
ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate
CID 144916054
methyl 2-[2-bromo-3-chloro-4-(trifluoromethyl)phenyl]acetate
CID 170995993
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-(4-bromo-2-cyclopropyl-3-fluorophenyl)acetate
CID 167079672
methyl 2-(2,3-dichloro-6-hydroxyphenyl)acetate
CID 130864862
methyl 2-(2,3-dibromo-5-chlorophenyl)acetate
CID 171033944
methyl 2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030057
methyl 2-(3,4-dibromo-2-nitrophenyl)acetate
CID 171022761
methyl 2-(3,4-diethyl-2-hydroxyphenyl)acetate
CID 67691350
methyl 2-(5-bromo-2-fluoro-4-hydroxyphenyl)acetate
CID 131090787
methyl 2-(2-bromo-3-hydroxy-4-pyridinyl)acetate
CID 54401344

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate (CID 171027468) is methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate is COC(=O)Cc1ccc(Br)c(O)c1Cl.
What is the InChIKey of methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate?
The InChIKey is LYBAHAPTGCHOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3/c1-14-7(12)4-5-2-3-6(10)9(13)8(5)11/h2-3,13H,4H2,1H3.
What are the key properties of methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate?
methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate has a molecular weight of 279.52 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate is sourced from PubChem (CID 171027468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).