(2,6-dichloro-4-methylphenyl)boronic acid

C7H7BCl2O2 — CID 57497248

IUPAC(2,6-dichloro-4-methylphenyl)boronic acid
SMILESCc1cc(Cl)c(B(O)O)c(Cl)c1
InChIInChI=1S/C7H7BCl2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,11-12H,1H3
InChIKeyZNIJWHBCKYZTFC-UHFFFAOYSA-N
MW204.85 g/mol
LogP0.98
Rot. Bonds1

About (2,6-dichloro-4-methylphenyl)boronic acid

(2,6-dichloro-4-methylphenyl)boronic acid (PubChem CID 57497248) has the molecular formula C7H7BCl2O2 and a molecular weight of 204.85 g/mol. Its IUPAC name is (2,6-dichloro-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name(2,6-dichloro-4-methylphenyl)boronic acid
PubChem CID57497248
Molecular FormulaC7H7BCl2O2
Molecular Weight204.85 g/mol
Exact Mass203.99
IUPAC Name(2,6-dichloro-4-methylphenyl)boronic acid
SMILESCc1cc(Cl)c(B(O)O)c(Cl)c1
InChIInChI=1S/C7H7BCl2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,11-12H,1H3
InChIKeyZNIJWHBCKYZTFC-UHFFFAOYSA-N
XLogP0.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.85
LogP ≤ 50.98
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 (2,6-dichloro-4-methylphenyl)boronic acid?
The IUPAC name of (2,6-dichloro-4-methylphenyl)boronic acid (CID 57497248) is (2,6-dichloro-4-methylphenyl)boronic acid.
What is the SMILES notation for (2,6-dichloro-4-methylphenyl)boronic acid?
The canonical SMILES for (2,6-dichloro-4-methylphenyl)boronic acid is Cc1cc(Cl)c(B(O)O)c(Cl)c1.
What is the InChIKey of (2,6-dichloro-4-methylphenyl)boronic acid?
The InChIKey is ZNIJWHBCKYZTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BCl2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,11-12H,1H3.
What are the key properties of (2,6-dichloro-4-methylphenyl)boronic acid?
(2,6-dichloro-4-methylphenyl)boronic acid has a molecular weight of 204.85 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-methylphenyl)boronic acid is sourced from PubChem (CID 57497248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).