(2-tert-butyl-3,4-dichlorophenyl)boronic acid

C10H13BCl2O2 — CID 174006765

IUPAC(2-tert-butyl-3,4-dichlorophenyl)boronic acid
SMILESCC(C)(C)c1c(B(O)O)ccc(Cl)c1Cl
InChIInChI=1S/C10H13BCl2O2/c1-10(2,3)8-6(11(14)15)4-5-7(12)9(8)13/h4-5,14-15H,1-3H3
InChIKeyTZEMAGVTZLLSBF-UHFFFAOYSA-N
MW246.93 g/mol
LogP1.97
Rot. Bonds1

About (2-tert-butyl-3,4-dichlorophenyl)boronic acid

(2-tert-butyl-3,4-dichlorophenyl)boronic acid (PubChem CID 174006765) has the molecular formula C10H13BCl2O2 and a molecular weight of 246.93 g/mol. Its IUPAC name is (2-tert-butyl-3,4-dichlorophenyl)boronic acid.

Molecular Properties

Compound Name(2-tert-butyl-3,4-dichlorophenyl)boronic acid
PubChem CID174006765
Molecular FormulaC10H13BCl2O2
Molecular Weight246.93 g/mol
Exact Mass246.04
IUPAC Name(2-tert-butyl-3,4-dichlorophenyl)boronic acid
SMILESCC(C)(C)c1c(B(O)O)ccc(Cl)c1Cl
InChIInChI=1S/C10H13BCl2O2/c1-10(2,3)8-6(11(14)15)4-5-7(12)9(8)13/h4-5,14-15H,1-3H3
InChIKeyTZEMAGVTZLLSBF-UHFFFAOYSA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.93
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3,4-dichlorophenyl)boronic acid?
The IUPAC name of (2-tert-butyl-3,4-dichlorophenyl)boronic acid (CID 174006765) is (2-tert-butyl-3,4-dichlorophenyl)boronic acid.
What is the SMILES notation for (2-tert-butyl-3,4-dichlorophenyl)boronic acid?
The canonical SMILES for (2-tert-butyl-3,4-dichlorophenyl)boronic acid is CC(C)(C)c1c(B(O)O)ccc(Cl)c1Cl.
What is the InChIKey of (2-tert-butyl-3,4-dichlorophenyl)boronic acid?
The InChIKey is TZEMAGVTZLLSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BCl2O2/c1-10(2,3)8-6(11(14)15)4-5-7(12)9(8)13/h4-5,14-15H,1-3H3.
What are the key properties of (2-tert-butyl-3,4-dichlorophenyl)boronic acid?
(2-tert-butyl-3,4-dichlorophenyl)boronic acid has a molecular weight of 246.93 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3,4-dichlorophenyl)boronic acid is sourced from PubChem (CID 174006765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).