Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 8 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 1.8 |
|---|
| Pubchem Sid | 504750597 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504750597 |
| Canonical Smiles | C1=CC2=C(C=C1Cl)NC(=O)O2 |
| IUPAC Name | 5-chloro-3H-1,3-benzoxazol-2-one |
| InChIKey | TZFWDZFKRBELIQ-UHFFFAOYSA-N |
| INCHI | 1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) |
| Isomeric SMILES | C1=CC2=C(C=C1Cl)NC(=O)O2 |
| WGK Germany | 3 |
| RTECS | DM5250000 |
| Molecular Weight | 169.57 |
| Beilstein | 27(4)2683 |
| Reaxy-Rn | 6355 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6355&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzoxazoles |
| Subclass | Benzoxazolones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazolones |
| Alternative Parents | Benzenoids Aryl chlorides Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazolone - Aryl chloride - Aryl halide - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Azacycle - Oxacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. |
| External Descriptors | 1,3-benzoxazoles - organochlorine compound - heteroaryl hydroxy compound |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Dec 05, 2025 | C129514 | |
| Certificate of Analysis | Sep 12, 2023 | C129514 | |
| Certificate of Analysis | Sep 12, 2023 | C129514 | |
| Certificate of Analysis | Sep 12, 2023 | C129514 | |
| Certificate of Analysis | Jan 17, 2023 | C129514 | |
| Certificate of Analysis | Dec 08, 2022 | C129514 | |
| Certificate of Analysis | Nov 27, 2021 | C129514 |
| Solubility | Soluble in DMSO, Ethanol and Methanol |
|---|---|
| Melt Point(°C) | 191 °C |
| Molecular Weight | 169.560 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 168.993 Da |
| Monoisotopic Mass | 168.993 Da |
| Topological Polar Surface Area | 38.300 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 185.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Cao Ting, Wang LiWei, Jiao ShiMeng, Chen Hui, Lin ChenQuan, Zhang BiKui, Cai HuaLin. (2023) The Involvement of PGRMC1 Signaling in Cognitive Impairment Induced by Long-Term Clozapine Treatment in Rats. NEUROPSYCHOBIOLOGY, [PMID:37673050] [10.1159/000533148] |
| 2. Zifei Qin, Peile Wang, Shuyi Duan, Xiaoying Wan, Han Xing, Jing Yang, Xiaojian Zhang, Zhihong Yao, Xinsheng Yao. (2021) Potential Determinants for Metabolic Fates and Inhibitory Effects of Isobavachalcone Involving in Human Cytochrome P450, UDP-Glucuronosyltransferase Enzymes, and Efflux Transporters. JOURNAL OF PHARMACEUTICAL SCIENCES, [PMID:33610566] [10.1016/j.xphs.2021.02.013] |
| 3. Xinqiang Li, Han Xing, Zifei Qin, Jing Yang, Peile Wang, Xiaojian Zhang, Zhihong Yao, Xinsheng Yao. (2020) Potential metabolism determinants and drug–drug interactions of a natural flavanone bavachinin. RSC Advances, 10 (58): (35141-35152). [PMID:35515695] [10.1039/D0RA06961B] |
| 4. Xing Han, Yang Jing, Ren Kaidi, Qin Zifei, Wang Peile, Zhang Xiaojian, Yao Zhihong, Gonzalez Frank J, Yao Xinsheng. (2020) Investigation on the metabolic characteristics of isobavachin in Psoralea corylifolia L. (Bu-gu-zhi) and its potential inhibition against human cytochrome P450s and UDP-glucuronosyltransferases. JOURNAL OF PHARMACY AND PHARMACOLOGY, 72 (12): (1865-1878). [PMID:32750744] [10.1111/jphp.13337] |
| 5. Qin Zifei, Jia Mengmeng, Yang Jing, Xing Han, Yin Zhao, Yao Zhihong, Zhang Xiaojian, Yao Xinsheng. (2020) Multiple circulating alkaloids and saponins from intravenous Kang-Ai injection inhibit human cytochrome P450 and UDP-glucuronosyltransferase isozymes: potential drug–drug interactions. Chinese Medicine, 15 (1): (1-18). [PMID:32655683] [10.1186/s13020-020-00349-3] |
| 6. Nana Long, Huaqiao Tang, Lin Lin, Jianlong Li, Lijuan Guo, Fenghui Sun, Min Dai. (2019) Effects of infection of MRSA on the expression and activity of renal cytochrome P450s in mice. JOURNAL OF TOXICOLOGICAL SCIENCES, [PMID:30944282] [10.2131/jts.44.299] |
| 7. Huaqiao Tang, Nana Long, Min Dai, Lin Lin, Jianlong Li, Fenghui Sun, Lijuan Guo. (2018) Effect of citral on mouse hepatic cytochrome P450 enzymes. PHARMACEUTICAL BIOLOGY, [PMID:29969356] [10.1080/13880209.2018.1470191] |
| 8. Qing-Xuan Xie, Xiao-Na Zeng, Yun-Hui Wang, Li-Xia Tan, Miao Yang, Yin-Xiao Du, Xiao-Ping Chen. (2026) Gut microbiota influence pharmacokinetics variability in aging mice: Effects vary from drug to drug. DRUG METABOLISM AND DISPOSITION, [PMID:41687425] [10.1016/j.dmd.2026.100241] |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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