2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H16BClO2 — CID 10037225

IUPAC2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Cl)c2)OC1(C)C
InChIInChI=1S/C12H16BClO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,1-4H3
InChIKeyCHQKHVZXPNHWEA-UHFFFAOYSA-N
MW238.52 g/mol
LogP2.64
Rot. Bonds1

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

2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 10037225) has the molecular formula C12H16BClO2 and a molecular weight of 238.52 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID10037225
Molecular FormulaC12H16BClO2
Molecular Weight238.52 g/mol
Exact Mass238.09
IUPAC Name2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Cl)c2)OC1(C)C
InChIInChI=1S/C12H16BClO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,1-4H3
InChIKeyCHQKHVZXPNHWEA-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenylboronic acid pinacol ester
CID 570673
2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 2758200
2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10633712
(E)-2-(4-Chlorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11021782
2-(3,4-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15906196
2-[(E)-2-(3-Chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218161
2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23005421
2-(4-Chlorophenyl)ethylboronic acid pinacol ester
CID 46221962
2-(2,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57416222
2-((E)-2-(2-chlorophenyl)ethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72942450
2-(3-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23445107
2-(4-(Chloromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 10037225) is 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(Cl)c2)OC1(C)C.
What is the InChIKey of 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CHQKHVZXPNHWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BClO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,1-4H3.
What are the key properties of 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 238.52 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 10037225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).