2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BClO2 — CID 123340739

IUPAC2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C14H20BClO2/c1-6-10-7-8-11(9-12(10)16)15-17-13(2,3)14(4,5)18-15/h7-9H,6H2,1-5H3
InChIKeyNVMHLIUONOGQPT-UHFFFAOYSA-N
MW266.58 g/mol
LogP3.20
Rot. Bonds2

About 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123340739) has the molecular formula C14H20BClO2 and a molecular weight of 266.58 g/mol. Its IUPAC name is 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123340739
Molecular FormulaC14H20BClO2
Molecular Weight266.58 g/mol
Exact Mass266.12
IUPAC Name2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C14H20BClO2/c1-6-10-7-8-11(9-12(10)16)15-17-13(2,3)14(4,5)18-15/h7-9H,6H2,1-5H3
InChIKeyNVMHLIUONOGQPT-UHFFFAOYSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.58
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123340739) is 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NVMHLIUONOGQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BClO2/c1-6-10-7-8-11(9-12(10)16)15-17-13(2,3)14(4,5)18-15/h7-9H,6H2,1-5H3.
What are the key properties of 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 266.58 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123340739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).