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

C13H18BClO2 — CID 3767641

IUPAC2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C13H18BClO2/c1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
InChIKeyIVNMVIMOKWBLKH-UHFFFAOYSA-N
MW252.55 g/mol
LogP2.95
Rot. Bonds1

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

2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 3767641) has the molecular formula C13H18BClO2 and a molecular weight of 252.55 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID3767641
Molecular FormulaC13H18BClO2
Molecular Weight252.55 g/mol
Exact Mass252.11
IUPAC Name2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C13H18BClO2/c1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3
InChIKeyIVNMVIMOKWBLKH-UHFFFAOYSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.55
LogP ≤ 52.95
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

3-Chloro-4-methylphenylboronic acid
CID 3854610
4,4,5,5-tetramethyl-2-((E)-2-phenylethenyl)-1,3,2-dioxaborolane
CID 5708413
(4-Chloro-3-methylphenyl)boronic acid
CID 3786632
2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 2758200
4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane
CID 2760598
4,4,5,5-Tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 2774016
2-Benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 3864964
2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10633712
2-Tolylboronic acid pinacol ester
CID 10704008
(E)-2-(4-Chlorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11021782
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 3767641) is 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IVNMVIMOKWBLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClO2/c1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,1-5H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 252.55 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 3767641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).