3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)

Name: 3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) (CAS 144432-85-9) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 144432-85-9 · C₆H₅BClFO₂ · MW 174.37 g/mol

Full record: 3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) — Safety Data Sheet →

关于 3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride)

3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) 是一种化学品，登记号为 CAS 144432-85-9，分子式为 C₆H₅BClFO₂，摩尔质量为 174.37 g/mol。

该分子包含 16 个原子，通过 16 个化学键连接。该化合物的完整系统 IUPAC 名称为 (3-chloro-4-fluorophenyl)boronic acid。上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面，极性表面积 PSA = 40.5 Å²，2 个氢键供体和 3 个氢键受体。这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质

Molecular formula	C₆H₅BClFO₂
Molar mass	174.37 g/mol
IUPAC	(3-chloro-4-fluorophenyl)boronic acid
SMILES	`B(C1=CC(=C(C=C1)F)Cl)(O)O`
InChIKey	`WJDZZXIDQYKVDG-UHFFFAOYSA-N`
logP (XLogP3)	—
PSA	40.5 Å²
HBD / HBA	2 / 3
PubChem CID	CID 2734660 ↗

GHS 安全

信号词: 警告

GHS07

H315 — 造成皮肤刺激

H319 — 造成严重眼刺激

H335 — 可引起呼吸道刺激

科学文献

Brak articles naukowych dla CAS 144432-85-9 w PubMed / OpenAlex / Semantic Scholar.

同义词

3-Chloro-4-fluorophenylboronic acid (contains varying amounts of Anhydride) · RefChem:499973 · 675-657-5 · 3-Chloro-4-fluorophenylboronic acid · 144432-85-9 · (3-chloro-4-fluorophenyl)boronic acid · 3-Chloro-4-fluorobenzeneboronic acid · MFCD00051800 · (3-chloro-4-fluoro-phenyl)boronic Acid · Boronic acid, B-(3-chloro-4-fluorophenyl)- · CHEMBL279024 · 4-fluoro-3-chlorophenylboronic acid · 3-Chloro-4-fluorophenyl boronic acid · B-(3-CHLORO-4-FLUOROPHENYL)-BORONIC ACID · 3-Chloro-4-fluorophenylboronicacid

数据来源

📊 PubChem CID 2734660 — NIH
🔬 NIST WebBook — 光谱
💊 ChEMBL — 生物活性

📜 许可与来源PREDICTED 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

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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/2734660
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)

模型: 3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) · 144432-85-9
InChIKey: WJDZZXIDQYKVDG-UHFFFAOYSA-N
许可与来源记录: 3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) (CAS 144432-85-9) →
MolGod 分子记录: 3-Chloro-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) →
源数据: PubChem CID 2734660 ↗
模型信息: 尚未发布

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。