(4-chlorobenzoyl)boronic acid

C7H6BClO3 — CID 150351176

IUPAC(4-chlorobenzoyl)boronic acid
SMILESO=C(B(O)O)c1ccc(Cl)cc1
InChIInChI=1S/C7H6BClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,11-12H
InChIKeyGTTOXSLSDFQLQP-UHFFFAOYSA-N
MW184.39 g/mol
LogP0.53
Rot. Bonds2

About (4-chlorobenzoyl)boronic acid

(4-chlorobenzoyl)boronic acid (PubChem CID 150351176) has the molecular formula C7H6BClO3 and a molecular weight of 184.39 g/mol. Its IUPAC name is (4-chlorobenzoyl)boronic acid.

Molecular Properties

Compound Name(4-chlorobenzoyl)boronic acid
PubChem CID150351176
Molecular FormulaC7H6BClO3
Molecular Weight184.39 g/mol
Exact Mass184.01
IUPAC Name(4-chlorobenzoyl)boronic acid
SMILESO=C(B(O)O)c1ccc(Cl)cc1
InChIInChI=1S/C7H6BClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,11-12H
InChIKeyGTTOXSLSDFQLQP-UHFFFAOYSA-N
XLogP0.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-chloro(13C)benzoic acid
CID 66995527
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
boric acid;tetrakis(4-chlorophenyl)azanium
CID 174966384
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
4-(4-chlorophenyl)benzoyl iodide
CID 90184448
boric acid;4-chloroaniline
CID 175066597
4-chloro-N-hydroxybenzamide
CID 587178
4-chlorobenzoic acid;fluoromethane
CID 174932068
(4-chlorobenzoyl)-trihydroxyphosphanium
CID 56622111

Frequently Asked Questions

What is the IUPAC name of (4-chlorobenzoyl)boronic acid?
The IUPAC name of (4-chlorobenzoyl)boronic acid (CID 150351176) is (4-chlorobenzoyl)boronic acid.
What is the SMILES notation for (4-chlorobenzoyl)boronic acid?
The canonical SMILES for (4-chlorobenzoyl)boronic acid is O=C(B(O)O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorobenzoyl)boronic acid?
The InChIKey is GTTOXSLSDFQLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,11-12H.
What are the key properties of (4-chlorobenzoyl)boronic acid?
(4-chlorobenzoyl)boronic acid has a molecular weight of 184.39 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorobenzoyl)boronic acid is sourced from PubChem (CID 150351176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).