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2-(3-Methoxyphenyl)malonaldehyde , CAS No.857500-62-0
AVAILABLE TO ORDER
Storage
Room temperature
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Why this grade
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
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | COC1=CC=CC(=C1)C(C=O)C=O |
|---|---|
| IUPAC Name | 2-(3-methoxyphenyl)propanedial |
| InChIKey | FBFUYYOEROKGIZ-UHFFFAOYSA-N |
| INCHI | 1S/C10H10O3/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-7,9H,1H3 |
| Isomeric SMILES | COC1=CC=CC(=C1)C(C=O)C=O |
| PubChem CID | 3685749 |
| Molecular Weight | 178.187 |
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 Phenylacetaldehydes
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylacetaldehydes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylacetaldehydes |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1,3-dicarbonyl compounds Organic oxides Hydrocarbon derivatives Aldehydes |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylacetaldehyde - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - 1,3-dicarbonyl compound - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. |
| 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
| Melt Point(°C) | 107-109°C |
|---|---|
| Molecular Weight | 178.180 g/mol |
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 178.063 Da |
| Monoisotopic Mass | 178.063 Da |
| Topological Polar Surface Area | 43.400 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 171.000 |
| 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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