[3-chloro-4-(hydroxymethyl)phenyl]boronic acid

C7H8BClO3 — CID 71433101

IUPAC[3-chloro-4-(hydroxymethyl)phenyl]boronic acid
SMILESOCc1ccc(B(O)O)cc1Cl
InChIInChI=1S/C7H8BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,10-12H,4H2
InChIKeyGPDIABAAAASRGZ-UHFFFAOYSA-N
MW186.40 g/mol
LogP-0.49
Rot. Bonds2

About [3-chloro-4-(hydroxymethyl)phenyl]boronic acid

[3-chloro-4-(hydroxymethyl)phenyl]boronic acid (PubChem CID 71433101) has the molecular formula C7H8BClO3 and a molecular weight of 186.40 g/mol. Its IUPAC name is [3-chloro-4-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-4-(hydroxymethyl)phenyl]boronic acid
PubChem CID71433101
Molecular FormulaC7H8BClO3
Molecular Weight186.40 g/mol
Exact Mass186.03
IUPAC Name[3-chloro-4-(hydroxymethyl)phenyl]boronic acid
SMILESOCc1ccc(B(O)O)cc1Cl
InChIInChI=1S/C7H8BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,10-12H,4H2
InChIKeyGPDIABAAAASRGZ-UHFFFAOYSA-N
XLogP-0.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
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-(hydroxymethyl)phenyl]boronic acid?
The IUPAC name of [3-chloro-4-(hydroxymethyl)phenyl]boronic acid (CID 71433101) is [3-chloro-4-(hydroxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-chloro-4-(hydroxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-chloro-4-(hydroxymethyl)phenyl]boronic acid is OCc1ccc(B(O)O)cc1Cl.
What is the InChIKey of [3-chloro-4-(hydroxymethyl)phenyl]boronic acid?
The InChIKey is GPDIABAAAASRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO3/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,10-12H,4H2.
What are the key properties of [3-chloro-4-(hydroxymethyl)phenyl]boronic acid?
[3-chloro-4-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 186.40 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 71433101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).