(4-chloro-3-ethyl-5-methylphenyl)boronic acid

C9H12BClO2 — CID 164893335

IUPAC(4-chloro-3-ethyl-5-methylphenyl)boronic acid
SMILESCCc1cc(B(O)O)cc(C)c1Cl
InChIInChI=1S/C9H12BClO2/c1-3-7-5-8(10(12)13)4-6(2)9(7)11/h4-5,12-13H,3H2,1-2H3
InChIKeyOLUKILOPJVXXHL-UHFFFAOYSA-N
MW198.46 g/mol
LogP0.89
Rot. Bonds2

About (4-chloro-3-ethyl-5-methylphenyl)boronic acid

(4-chloro-3-ethyl-5-methylphenyl)boronic acid (PubChem CID 164893335) has the molecular formula C9H12BClO2 and a molecular weight of 198.46 g/mol. Its IUPAC name is (4-chloro-3-ethyl-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name(4-chloro-3-ethyl-5-methylphenyl)boronic acid
PubChem CID164893335
Molecular FormulaC9H12BClO2
Molecular Weight198.46 g/mol
Exact Mass198.06
IUPAC Name(4-chloro-3-ethyl-5-methylphenyl)boronic acid
SMILESCCc1cc(B(O)O)cc(C)c1Cl
InChIInChI=1S/C9H12BClO2/c1-3-7-5-8(10(12)13)4-6(2)9(7)11/h4-5,12-13H,3H2,1-2H3
InChIKeyOLUKILOPJVXXHL-UHFFFAOYSA-N
XLogP0.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.46
LogP ≤ 50.89
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 (4-chloro-3-ethyl-5-methylphenyl)boronic acid?
The IUPAC name of (4-chloro-3-ethyl-5-methylphenyl)boronic acid (CID 164893335) is (4-chloro-3-ethyl-5-methylphenyl)boronic acid.
What is the SMILES notation for (4-chloro-3-ethyl-5-methylphenyl)boronic acid?
The canonical SMILES for (4-chloro-3-ethyl-5-methylphenyl)boronic acid is CCc1cc(B(O)O)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3-ethyl-5-methylphenyl)boronic acid?
The InChIKey is OLUKILOPJVXXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BClO2/c1-3-7-5-8(10(12)13)4-6(2)9(7)11/h4-5,12-13H,3H2,1-2H3.
What are the key properties of (4-chloro-3-ethyl-5-methylphenyl)boronic acid?
(4-chloro-3-ethyl-5-methylphenyl)boronic acid has a molecular weight of 198.46 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-ethyl-5-methylphenyl)boronic acid is sourced from PubChem (CID 164893335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).