(3-chloro-4-phenylmethoxyphenyl)boronic acid

C13H12BClO3 — CID 3763657

IUPAC(3-chloro-4-phenylmethoxyphenyl)boronic acid
SMILESOB(O)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H12BClO3/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
InChIKeyAYSMMNDQVZAXQY-UHFFFAOYSA-N
MW262.50 g/mol
LogP1.60
Rot. Bonds4

About (3-chloro-4-phenylmethoxyphenyl)boronic acid

(3-chloro-4-phenylmethoxyphenyl)boronic acid (PubChem CID 3763657) has the molecular formula C13H12BClO3 and a molecular weight of 262.50 g/mol. Its IUPAC name is (3-chloro-4-phenylmethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-phenylmethoxyphenyl)boronic acid
PubChem CID3763657
Molecular FormulaC13H12BClO3
Molecular Weight262.50 g/mol
Exact Mass262.06
IUPAC Name(3-chloro-4-phenylmethoxyphenyl)boronic acid
SMILESOB(O)c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C13H12BClO3/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
InChIKeyAYSMMNDQVZAXQY-UHFFFAOYSA-N
XLogP1.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.50
LogP ≤ 51.60
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-phenylmethoxyphenyl)boronic acid?
The IUPAC name of (3-chloro-4-phenylmethoxyphenyl)boronic acid (CID 3763657) is (3-chloro-4-phenylmethoxyphenyl)boronic acid.
What is the SMILES notation for (3-chloro-4-phenylmethoxyphenyl)boronic acid?
The canonical SMILES for (3-chloro-4-phenylmethoxyphenyl)boronic acid is OB(O)c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of (3-chloro-4-phenylmethoxyphenyl)boronic acid?
The InChIKey is AYSMMNDQVZAXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BClO3/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2.
What are the key properties of (3-chloro-4-phenylmethoxyphenyl)boronic acid?
(3-chloro-4-phenylmethoxyphenyl)boronic acid has a molecular weight of 262.50 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-phenylmethoxyphenyl)boronic acid is sourced from PubChem (CID 3763657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).