(5-acetyl-2-chlorophenoxy)boronic acid

C8H8BClO4 — CID 142734077

IUPAC(5-acetyl-2-chlorophenoxy)boronic acid
SMILESCC(=O)c1ccc(Cl)c(OB(O)O)c1
InChIInChI=1S/C8H8BClO4/c1-5(11)6-2-3-7(10)8(4-6)14-9(12)13/h2-4,12-13H,1H3
InChIKeyCHVTZXBFODIASC-UHFFFAOYSA-N
MW214.41 g/mol
LogP0.89
Rot. Bonds3

About (5-acetyl-2-chlorophenoxy)boronic acid

(5-acetyl-2-chlorophenoxy)boronic acid (PubChem CID 142734077) has the molecular formula C8H8BClO4 and a molecular weight of 214.41 g/mol. Its IUPAC name is (5-acetyl-2-chlorophenoxy)boronic acid.

Molecular Properties

Compound Name(5-acetyl-2-chlorophenoxy)boronic acid
PubChem CID142734077
Molecular FormulaC8H8BClO4
Molecular Weight214.41 g/mol
Exact Mass214.02
IUPAC Name(5-acetyl-2-chlorophenoxy)boronic acid
SMILESCC(=O)c1ccc(Cl)c(OB(O)O)c1
InChIInChI=1S/C8H8BClO4/c1-5(11)6-2-3-7(10)8(4-6)14-9(12)13/h2-4,12-13H,1H3
InChIKeyCHVTZXBFODIASC-UHFFFAOYSA-N
XLogP0.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 59637041
1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407
(5-bromo-2-chlorophenoxy)boronic acid
CID 142782143
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
N-[4-acetyl-2-(2,5-dichlorophenoxy)phenyl]methanesulfonamide
CID 10339350
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
tert-butyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-(5-acetyl-2-chlorophenoxy)carbamate
CID 157292901
1-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
N-(4-acetylphenyl)-2-(2,5-dichlorophenoxy)acetamide
CID 724281
1-(4-acetyl-2-chlorophenoxy)butan-2-one
CID 99578755

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-chlorophenoxy)boronic acid?
The IUPAC name of (5-acetyl-2-chlorophenoxy)boronic acid (CID 142734077) is (5-acetyl-2-chlorophenoxy)boronic acid.
What is the SMILES notation for (5-acetyl-2-chlorophenoxy)boronic acid?
The canonical SMILES for (5-acetyl-2-chlorophenoxy)boronic acid is CC(=O)c1ccc(Cl)c(OB(O)O)c1.
What is the InChIKey of (5-acetyl-2-chlorophenoxy)boronic acid?
The InChIKey is CHVTZXBFODIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BClO4/c1-5(11)6-2-3-7(10)8(4-6)14-9(12)13/h2-4,12-13H,1H3.
What are the key properties of (5-acetyl-2-chlorophenoxy)boronic acid?
(5-acetyl-2-chlorophenoxy)boronic acid has a molecular weight of 214.41 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-chlorophenoxy)boronic acid is sourced from PubChem (CID 142734077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).