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

C13H7BrCl2O2 — CID 23010908

IUPAC(2-bromo-4,6-dichlorophenyl) benzoate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Br)c1ccccc1
InChIInChI=1S/C13H7BrCl2O2/c14-10-6-9(15)7-11(16)12(10)18-13(17)8-4-2-1-3-5-8/h1-7H
InChIKeyCSKJIGVCDHEGHG-UHFFFAOYSA-N
MW346.01 g/mol
LogP4.98
Rot. Bonds2

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

(2-bromo-4,6-dichlorophenyl) benzoate (PubChem CID 23010908) has the molecular formula C13H7BrCl2O2 and a molecular weight of 346.01 g/mol. Its IUPAC name is (2-bromo-4,6-dichlorophenyl) benzoate.

Molecular Properties

Compound Name(2-bromo-4,6-dichlorophenyl) benzoate
PubChem CID23010908
Molecular FormulaC13H7BrCl2O2
Molecular Weight346.01 g/mol
Exact Mass343.90
IUPAC Name(2-bromo-4,6-dichlorophenyl) benzoate
SMILESO=C(Oc1c(Cl)cc(Cl)cc1Br)c1ccccc1
InChIInChI=1S/C13H7BrCl2O2/c14-10-6-9(15)7-11(16)12(10)18-13(17)8-4-2-1-3-5-8/h1-7H
InChIKeyCSKJIGVCDHEGHG-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.01
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) benzoate
CID 13070430
2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
CID 176845676
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
(2,6-dibromo-4-propan-2-ylphenyl) benzoate
CID 166101153
3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid
CID 54854965
(2,4-dibromophenazin-1-yl) benzoate
CID 118196898
(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate
CID 23013347
(2,4,6-trichlorophenyl) 2-hydroxybenzoate
CID 23297410
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 170873268
(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 20984248

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,6-dichlorophenyl) benzoate?
The IUPAC name of (2-bromo-4,6-dichlorophenyl) benzoate (CID 23010908) is (2-bromo-4,6-dichlorophenyl) benzoate.
What is the SMILES notation for (2-bromo-4,6-dichlorophenyl) benzoate?
The canonical SMILES for (2-bromo-4,6-dichlorophenyl) benzoate is O=C(Oc1c(Cl)cc(Cl)cc1Br)c1ccccc1.
What is the InChIKey of (2-bromo-4,6-dichlorophenyl) benzoate?
The InChIKey is CSKJIGVCDHEGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2O2/c14-10-6-9(15)7-11(16)12(10)18-13(17)8-4-2-1-3-5-8/h1-7H.
What are the key properties of (2-bromo-4,6-dichlorophenyl) benzoate?
(2-bromo-4,6-dichlorophenyl) benzoate has a molecular weight of 346.01 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,6-dichlorophenyl) benzoate is sourced from PubChem (CID 23010908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).