≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 3 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488189308 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488189308 |
| Canonical Smiles | COC1=C(C=C2C(CC2=C1)C#N)OC |
| IUPAC Name | 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile |
| InChIKey | HJTHVTHXHHFXMJ-UHFFFAOYSA-N |
| INCHI | 1S/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3 |
| Isomeric SMILES | COC1=C(C=C2C(CC2=C1)C#N)OC |
| Molecular Weight | 189.21 |
| Reaxy-Rn | 2213391 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213391&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 | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Anisole - Alkyl aryl ether - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
| External Descriptors | Not available |
| Solubility | Soluble in Methanol |
|---|---|
| Melt Point(°C) | 86 °C |
| Molecular Weight | 189.210 g/mol |
| XLogP3 | 0.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 189.079 Da |
| Monoisotopic Mass | 189.079 Da |
| Topological Polar Surface Area | 42.300 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 257.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Yi Zhao, Long An, Shupan Guo, Xiaoxing Huang, Huajie Tian, Li Liu, Tao Chen, Xun Sun, Qibing Mei, Rutao Wang. (2021) LMR-101, a novel derivative of propofol, exhibits potent anticonvulsant effects and possibly interacts with a novel target on γ-aminobutyric acid type A receptors. EPILEPSIA, 62 (1): (238-249). [PMID:33417274] [10.1111/epi.16757] |
| 2. Ming-Xia Song, Yuping Huang, Shiben Wang, Zeng-Tao Wang, Xian-Qing Deng. (2019) Design, synthesis, and evaluation of anticonvulsant activities of benzoxazole derivatives containing the 1,2,4-triazolone moiety. ARCHIV DER PHARMAZIE, 352 (8): (1800313). [PMID:31330092] [10.1002/ardp.201800313] |
| 3. Xueyi Liu, Pei Zhang, Huijia Song, Xiaoshuang Tang, Yi Hao, Yibing Guan, Tie Chong, Sameer Hussain, Ruixia Gao. (2024) Unveiling a pH-Responsive Dual-Androgen-Blocking Magnetic Molecularly Imprinted Polymer for Enhanced Synergistic Therapy of Prostate Cancer. ACS Applied Materials & Interfaces, [PMID:38253997] [10.1021/acsami.3c13732] |
I1925188