(2,6-dichloro-3-ethoxyphenyl)boronic acid

C8H9BCl2O3 — CID 171367474

IUPAC(2,6-dichloro-3-ethoxyphenyl)boronic acid
SMILESCCOc1ccc(Cl)c(B(O)O)c1Cl
InChIInChI=1S/C8H9BCl2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
InChIKeySVMPIWIFHRHONO-UHFFFAOYSA-N
MW234.87 g/mol
LogP1.07
Rot. Bonds3

About (2,6-dichloro-3-ethoxyphenyl)boronic acid

(2,6-dichloro-3-ethoxyphenyl)boronic acid (PubChem CID 171367474) has the molecular formula C8H9BCl2O3 and a molecular weight of 234.87 g/mol. Its IUPAC name is (2,6-dichloro-3-ethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(2,6-dichloro-3-ethoxyphenyl)boronic acid
PubChem CID171367474
Molecular FormulaC8H9BCl2O3
Molecular Weight234.87 g/mol
Exact Mass234.00
IUPAC Name(2,6-dichloro-3-ethoxyphenyl)boronic acid
SMILESCCOc1ccc(Cl)c(B(O)O)c1Cl
InChIInChI=1S/C8H9BCl2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
InChIKeySVMPIWIFHRHONO-UHFFFAOYSA-N
XLogP1.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.87
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-4-ethoxy-2-iodobenzene
CID 171008192
(2,6-dichloro-3-ethoxyphenyl)methanamine
CID 130863445
[6-chloro-2-fluoro-3-(methoxymethoxy)phenyl]boronic acid
CID 138987196
tris(2,3,6-trichloro-5-ethoxyphenyl)borane
CID 87743788
1-(2,3-dichloro-6-ethoxyphenyl)ethanone
CID 171007787
(3-ethoxy-2-fluoro-6-methoxyphenyl)boronic acid
CID 164895481
(2-ethoxyphenyl)boronic acid
CID 2734902
(2,5-diethoxyphenyl)boronic acid
CID 45094210
1-chloro-4-ethoxy-3-fluoro-2-iodobenzene
CID 164894138
6-bromo-2-chloro-3-ethoxyaniline
CID 118418845
3-chloro-6-ethoxy-N-ethyl-2-methylbenzamide
CID 174825754
2-(3-chloro-4-ethoxyphenyl)propan-2-ol
CID 116963403

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3-ethoxyphenyl)boronic acid?
The IUPAC name of (2,6-dichloro-3-ethoxyphenyl)boronic acid (CID 171367474) is (2,6-dichloro-3-ethoxyphenyl)boronic acid.
What is the SMILES notation for (2,6-dichloro-3-ethoxyphenyl)boronic acid?
The canonical SMILES for (2,6-dichloro-3-ethoxyphenyl)boronic acid is CCOc1ccc(Cl)c(B(O)O)c1Cl.
What is the InChIKey of (2,6-dichloro-3-ethoxyphenyl)boronic acid?
The InChIKey is SVMPIWIFHRHONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BCl2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3.
What are the key properties of (2,6-dichloro-3-ethoxyphenyl)boronic acid?
(2,6-dichloro-3-ethoxyphenyl)boronic acid has a molecular weight of 234.87 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-3-ethoxyphenyl)boronic acid is sourced from PubChem (CID 171367474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).