(4-bromo-2,6-dichlorophenyl) 2-chloroacetate

C8H4BrCl3O2 — CID 87706469

IUPAC(4-bromo-2,6-dichlorophenyl) 2-chloroacetate
SMILESO=C(CCl)Oc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C8H4BrCl3O2/c9-4-1-5(11)8(6(12)2-4)14-7(13)3-10/h1-2H,3H2
InChIKeyQMRJZSIZEGPJOB-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.90
Rot. Bonds2

About (4-bromo-2,6-dichlorophenyl) 2-chloroacetate

(4-bromo-2,6-dichlorophenyl) 2-chloroacetate (PubChem CID 87706469) has the molecular formula C8H4BrCl3O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (4-bromo-2,6-dichlorophenyl) 2-chloroacetate.

Molecular Properties

Compound Name(4-bromo-2,6-dichlorophenyl) 2-chloroacetate
PubChem CID87706469
Molecular FormulaC8H4BrCl3O2
Molecular Weight318.38 g/mol
Exact Mass315.85
IUPAC Name(4-bromo-2,6-dichlorophenyl) 2-chloroacetate
SMILESO=C(CCl)Oc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C8H4BrCl3O2/c9-4-1-5(11)8(6(12)2-4)14-7(13)3-10/h1-2H,3H2
InChIKeyQMRJZSIZEGPJOB-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dichlorophenyl) 2-chloroacetate?
The IUPAC name of (4-bromo-2,6-dichlorophenyl) 2-chloroacetate (CID 87706469) is (4-bromo-2,6-dichlorophenyl) 2-chloroacetate.
What is the SMILES notation for (4-bromo-2,6-dichlorophenyl) 2-chloroacetate?
The canonical SMILES for (4-bromo-2,6-dichlorophenyl) 2-chloroacetate is O=C(CCl)Oc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2,6-dichlorophenyl) 2-chloroacetate?
The InChIKey is QMRJZSIZEGPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl3O2/c9-4-1-5(11)8(6(12)2-4)14-7(13)3-10/h1-2H,3H2.
What are the key properties of (4-bromo-2,6-dichlorophenyl) 2-chloroacetate?
(4-bromo-2,6-dichlorophenyl) 2-chloroacetate has a molecular weight of 318.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dichlorophenyl) 2-chloroacetate is sourced from PubChem (CID 87706469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).