Cyclohexylboronic Acid (contains varying amounts of Anhydride)

CAS 4441-56-9  ·  C6H13BO2  ·  MW 127.98 g/mol

Full record: Cyclohexylboronic Acid (contains varying amounts of Anhydride) — Safety Data Sheet →

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3D model Cyclohexylboronic Acid (contains varying amounts of Anhydride), CAS 4441-56-9, molecular formula C6H13BO2, molar mass 127.98 g/mol
About Cyclohexylboronic Acid (contains varying amounts of Anhydride)

Cyclohexylboronic Acid (contains varying amounts of Anhydride) is a chemical compound registered under number CAS 4441-56-9, with the molecular formula C6H13BO2, and a molar mass of 127.98 g/mol.

The molecule contains 22 atoms connected by 22 chemical bonds. The full systematic IUPAC name of this compound is cyclohexylboronic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 40.5 Ų, 2 donors and 2 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC6H13BO2
Molar mass127.98 g/mol
IUPACcyclohexylboronic acid
SMILESB(C1CCCCC1)(O)O
InChIKeyXDRVAZAFNWDVOE-UHFFFAOYSA-N
logP (XLogP3)—
PSA40.5 Ų
HBD / HBA2 / 2
PubChem CIDCID 199578 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

Scientific literature

Related literature

2 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Cyclohexylboronic Acid (contains varying amounts of Anhydride) · RefChem:580849 · 672-297-0 · Cyclohexylboronic acid · 4441-56-9 · Boronic acid, cyclohexyl- · Cyclohexaneboronic acid · MFCD01311824 · BRN 1921820 · Boronic acid, cyclohexyl- (9CI) · Cyclohexylboronicacid · 4-16-00-01653 (Beilstein Handbook Reference) · Cyclohexyl boronic acid · SCHEMBL127115 · XDRVAZAFNWDVOE-UHFFFAOYSA-N
Data sources
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, UFF force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
  5. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  6. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/199578
  7. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Model
Cyclohexylboronic Acid (contains varying amounts of Anhydride) · 4441-56-9
InChIKey
XDRVAZAFNWDVOE-UHFFFAOYSA-N
License & provenance record
Cyclohexylboronic Acid (contains varying amounts of Anhydride) (CAS 4441-56-9) →
MolGod molecule record
Cyclohexylboronic Acid (contains varying amounts of Anhydride) →
Source data
PubChem CID 199578 ↗
Model information
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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