(3-chloro-4-propan-2-yloxyphenyl)boronic acid

C9H12BClO3 — CID 3382467

IUPAC(3-chloro-4-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1ccc(B(O)O)cc1Cl
InChIInChI=1S/C9H12BClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6,12-13H,1-2H3
InChIKeyPJBWTULFEPFOEB-UHFFFAOYSA-N
MW214.46 g/mol
LogP0.81
Rot. Bonds3

About (3-chloro-4-propan-2-yloxyphenyl)boronic acid

(3-chloro-4-propan-2-yloxyphenyl)boronic acid (PubChem CID 3382467) has the molecular formula C9H12BClO3 and a molecular weight of 214.46 g/mol. Its IUPAC name is (3-chloro-4-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-propan-2-yloxyphenyl)boronic acid
PubChem CID3382467
Molecular FormulaC9H12BClO3
Molecular Weight214.46 g/mol
Exact Mass214.06
IUPAC Name(3-chloro-4-propan-2-yloxyphenyl)boronic acid
SMILESCC(C)Oc1ccc(B(O)O)cc1Cl
InChIInChI=1S/C9H12BClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6,12-13H,1-2H3
InChIKeyPJBWTULFEPFOEB-UHFFFAOYSA-N
XLogP0.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.46
LogP ≤ 50.81
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 (3-chloro-4-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of (3-chloro-4-propan-2-yloxyphenyl)boronic acid (CID 3382467) is (3-chloro-4-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for (3-chloro-4-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for (3-chloro-4-propan-2-yloxyphenyl)boronic acid is CC(C)Oc1ccc(B(O)O)cc1Cl.
What is the InChIKey of (3-chloro-4-propan-2-yloxyphenyl)boronic acid?
The InChIKey is PJBWTULFEPFOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BClO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6,12-13H,1-2H3.
What are the key properties of (3-chloro-4-propan-2-yloxyphenyl)boronic acid?
(3-chloro-4-propan-2-yloxyphenyl)boronic acid has a molecular weight of 214.46 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 3382467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).