(2-chloro-3,4,5,6-tetramethylphenyl)boronic acid

C10H14BClO2 — CID 174081656

IUPAC(2-chloro-3,4,5,6-tetramethylphenyl)boronic acid
SMILESCc1c(C)c(C)c(B(O)O)c(Cl)c1C
InChIInChI=1S/C10H14BClO2/c1-5-6(2)8(4)10(12)9(7(5)3)11(13)14/h13-14H,1-4H3
InChIKeyHYARQPGFPBBBBS-UHFFFAOYSA-N
MW212.48 g/mol
LogP1.25
Rot. Bonds1

About (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid

(2-chloro-3,4,5,6-tetramethylphenyl)boronic acid (PubChem CID 174081656) has the molecular formula C10H14BClO2 and a molecular weight of 212.48 g/mol. Its IUPAC name is (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid.

Molecular Properties

Compound Name(2-chloro-3,4,5,6-tetramethylphenyl)boronic acid
PubChem CID174081656
Molecular FormulaC10H14BClO2
Molecular Weight212.48 g/mol
Exact Mass212.08
IUPAC Name(2-chloro-3,4,5,6-tetramethylphenyl)boronic acid
SMILESCc1c(C)c(C)c(B(O)O)c(Cl)c1C
InChIInChI=1S/C10H14BClO2/c1-5-6(2)8(4)10(12)9(7(5)3)11(13)14/h13-14H,1-4H3
InChIKeyHYARQPGFPBBBBS-UHFFFAOYSA-N
XLogP1.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
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-chloro-3,4,5,6-tetramethylphenyl)boronic acid?
The IUPAC name of (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid (CID 174081656) is (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid.
What is the SMILES notation for (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid?
The canonical SMILES for (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid is Cc1c(C)c(C)c(B(O)O)c(Cl)c1C.
What is the InChIKey of (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid?
The InChIKey is HYARQPGFPBBBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BClO2/c1-5-6(2)8(4)10(12)9(7(5)3)11(13)14/h13-14H,1-4H3.
What are the key properties of (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid?
(2-chloro-3,4,5,6-tetramethylphenyl)boronic acid has a molecular weight of 212.48 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,4,5,6-tetramethylphenyl)boronic acid is sourced from PubChem (CID 174081656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).