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3,4,5-Trimethoxyphenylacetonitrile - 97%, high purity , CAS No.13338-63-1

COA

Grade & Purity:

≥97%

Cas Number: 13338-63-1
Molecular Weight: 207.23
Beilstein Registry Number: 2214548
EC Number: 236-388-5
MDL number: MFCD00001912
PubChem CID: 25887
PubChem SID: 488182983

In stock

Item Number

T102683

Grouped product items
SKU	Size	Availability	Price
T102683-1g	1g	4	$18.90
T102683-5g	5g	5	$71.90
T102683-25g	25g	3	$320.90
T102683-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$1,154.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	3,5-Trimethoxyphenylacetylnitryl \| AS-15523 \| 4-10-00-02033 (Beilstein Handbook Reference) \| MFCD00001912 \| NSC 97556 \| 3,4,5-Trimethoxyphenylacetylnitryl \| 3,4,5-Trimethoxybenzyl cyanide \| 3,5-Trimethoxybenzylnitrile \| CAS-13338-63-1 \| FT-0614175 \| SR-01
Specifications & Purity	≥97%
Shipped In	Normal
Product Description	3,4,5-Trimethoxyphenylacetonitrile is synthesized by the condensation of 3 : 4 : 5-trimethoxybenzaldehyde with hippuric acid

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzyl cyanides

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyl cyanides
Intermediate Tree Nodes	Not available
Direct Parent	Benzyl cyanides
Alternative Parents	Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl-cyanide - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488182983
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488182983
IUPAC Name	2-(3,4,5-trimethoxyphenyl)acetonitrile
INCHI	InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3
InChIKey	ACFJNTXCEQCDBX-UHFFFAOYSA-N
Smiles	COC1=CC(=CC(=C1OC)OC)CC#N
Isomeric SMILES	COC1=CC(=CC(=C1OC)OC)CC#N
WGK Germany	3
RTECS	AM2475000
PubChem CID	25887
Molecular Weight	207.23
Beilstein	2214548
Reaxy-Rn	2214548

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
H2402378	Certificate of Analysis	Apr 26, 2024	T102683
H2402389	Certificate of Analysis	Apr 26, 2024	T102683
K2108585	Certificate of Analysis	Nov 11, 2021	T102683
E2304311	Certificate of Analysis	Nov 11, 2021	T102683

Chemical and Physical Properties

Solubility	Soluble in Methanol
Melt Point(°C)	76-79°C
Molecular Weight	207.230 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	207.09 Da
Monoisotopic Mass	207.09 Da
Topological Polar Surface Area	51.500 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	221.000
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

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