2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane

C11H14BBrO2 — CID 18987820

IUPAC2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
SMILESCC1(C)COB(c2ccc(CBr)cc2)O1
InChIInChI=1S/C11H14BBrO2/c1-11(2)8-14-12(15-11)10-5-3-9(7-13)4-6-10/h3-6H,7-8H2,1-2H3
InChIKeyRASNTIHUJSXULR-UHFFFAOYSA-N
MW268.95 g/mol
LogP2.10
Rot. Bonds2

About 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane

2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane (PubChem CID 18987820) has the molecular formula C11H14BBrO2 and a molecular weight of 268.95 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
PubChem CID18987820
Molecular FormulaC11H14BBrO2
Molecular Weight268.95 g/mol
Exact Mass268.03
IUPAC Name2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
SMILESCC1(C)COB(c2ccc(CBr)cc2)O1
InChIInChI=1S/C11H14BBrO2/c1-11(2)8-14-12(15-11)10-5-3-9(7-13)4-6-10/h3-6H,7-8H2,1-2H3
InChIKeyRASNTIHUJSXULR-UHFFFAOYSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.95
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane (CID 18987820) is 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane is CC1(C)COB(c2ccc(CBr)cc2)O1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane?
The InChIKey is RASNTIHUJSXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BBrO2/c1-11(2)8-14-12(15-11)10-5-3-9(7-13)4-6-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane?
2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane has a molecular weight of 268.95 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 18987820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).