[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid

C10H14BClO3 — CID 53216434

IUPAC[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid
SMILESCC(C)COc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C10H14BClO3/c1-7(2)6-15-10-5-8(11(13)14)3-4-9(10)12/h3-5,7,13-14H,6H2,1-2H3
InChIKeyHMVMYENCQOGANR-UHFFFAOYSA-N
MW228.48 g/mol
LogP1.05
Rot. Bonds4

About [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid

[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid (PubChem CID 53216434) has the molecular formula C10H14BClO3 and a molecular weight of 228.48 g/mol. Its IUPAC name is [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid
PubChem CID53216434
Molecular FormulaC10H14BClO3
Molecular Weight228.48 g/mol
Exact Mass228.07
IUPAC Name[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid
SMILESCC(C)COc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C10H14BClO3/c1-7(2)6-15-10-5-8(11(13)14)3-4-9(10)12/h3-5,7,13-14H,6H2,1-2H3
InChIKeyHMVMYENCQOGANR-UHFFFAOYSA-N
XLogP1.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.48
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid?
The IUPAC name of [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid (CID 53216434) is [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid.
What is the SMILES notation for [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid?
The canonical SMILES for [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid is CC(C)COc1cc(B(O)O)ccc1Cl.
What is the InChIKey of [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid?
The InChIKey is HMVMYENCQOGANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BClO3/c1-7(2)6-15-10-5-8(11(13)14)3-4-9(10)12/h3-5,7,13-14H,6H2,1-2H3.
What are the key properties of [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid?
[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid has a molecular weight of 228.48 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2-methylpropoxy)phenyl]boronic acid is sourced from PubChem (CID 53216434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).