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Benzonitrile, 4,5-dimethoxy-2-methyl- - ≥98% , CAS No.58814-69-0
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Storage
Room temperature
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Why this grade
≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
≥98%
Storage
Room temperature
Purity
≥98%
Names and Identifiers
| Canonical Smiles | CC1=CC(=C(C=C1C#N)OC)OC |
|---|---|
| IUPAC Name | 4,5-dimethoxy-2-methylbenzonitrile |
| InChIKey | FVSAUKQRVYDVMD-UHFFFAOYSA-N |
| INCHI | 1S/C10H11NO2/c1-7-4-9(12-2)10(13-3)5-8(7)6-11/h4-5H,1-3H3 |
| Molecular Weight | 177.200 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
- Class Benzene and substituted derivatives
- Subclass Methoxybenzenes
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | Phenoxy compounds Benzonitriles Anisoles Toluenes Alkyl aryl ethers Nitriles Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Benzonitrile - Phenol ether - Alkyl aryl ether - Toluene - Ether - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 177.200 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 177.079 Da |
| Monoisotopic Mass | 177.079 Da |
| Topological Polar Surface Area | 42.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 208.000 |
| 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 |
Solution Calculators
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Customer Reviews
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