(4-chlorophenyl)methylboronic acid

C7H8BClO2 — CID 63703028

IUPAC(4-chlorophenyl)methylboronic acid
SMILESOB(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C7H8BClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,10-11H,5H2
InChIKeyYIRAAYDTFXIGOX-UHFFFAOYSA-N
MW170.40 g/mol
LogP0.89
Rot. Bonds2

About (4-chlorophenyl)methylboronic acid

(4-chlorophenyl)methylboronic acid (PubChem CID 63703028) has the molecular formula C7H8BClO2 and a molecular weight of 170.40 g/mol. Its IUPAC name is (4-chlorophenyl)methylboronic acid.

Molecular Properties

Compound Name(4-chlorophenyl)methylboronic acid
PubChem CID63703028
Molecular FormulaC7H8BClO2
Molecular Weight170.40 g/mol
Exact Mass170.03
IUPAC Name(4-chlorophenyl)methylboronic acid
SMILESOB(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C7H8BClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,10-11H,5H2
InChIKeyYIRAAYDTFXIGOX-UHFFFAOYSA-N
XLogP0.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.40
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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Related Compounds

1-chloro-4-(nitromethyl)benzene;methanol
CID 174932452
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
[4-[(4-chlorophenyl)methyl]phenyl]methanol
CID 22408254
[4-[2-(4-chlorophenyl)ethyl]phenyl]methanol
CID 118032824
(4-chlorophenyl)methyl-trihydroxyphosphanium
CID 57315316
(4-chlorophenyl)methylphosphane
CID 21076076
2-(4-chlorophenyl)acetate
CID 5460378
boric acid;4-chloroaniline
CID 175066597
azane;1,4-dichlorobenzene
CID 69330361
magnesium;1-chloro-4-(3-methylbut-2-enyl)benzene;hydride
CID 173424213

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methylboronic acid?
The IUPAC name of (4-chlorophenyl)methylboronic acid (CID 63703028) is (4-chlorophenyl)methylboronic acid.
What is the SMILES notation for (4-chlorophenyl)methylboronic acid?
The canonical SMILES for (4-chlorophenyl)methylboronic acid is OB(O)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methylboronic acid?
The InChIKey is YIRAAYDTFXIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,10-11H,5H2.
What are the key properties of (4-chlorophenyl)methylboronic acid?
(4-chlorophenyl)methylboronic acid has a molecular weight of 170.40 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-chlorophenyl)methylboronic acid is sourced from PubChem (CID 63703028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).