Skip to the beginning of the images gallery

2,5-Dimethylphenylacetonitrile - >98.0%(GC), high purity , CAS No.16213-85-7

COA

Grade & Purity:

≥98%(GC)

Cas Number: 16213-85-7
Molecular Weight: 145.21
MDL number: MFCD00013816
PubChem CID: 27753

In stock

Item Number

D154979

Grouped product items
SKU	Size	Availability	Price
D154979-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
D154979-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$37.90
D154979-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$142.90
D154979-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$513.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	EINECS 240-339-3 \| UNII-ULT00P22MN \| D4271 \| 3-09-00-02486 (Beilstein Handbook Reference) \| EN300-135875 \| BRN 2084136 \| MFCD00013816 \| NSC85352 \| NSC-85352 \| 2,5-Xylylacetonitrile \| W-107965 \| (2,5-Dimethylphenyl)acetonitrile \| DTXSID90167313 \| A810342 \|
Specifications & Purity	≥98%(GC)
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

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	p-Xylenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl-cyanide - P-xylene - Xylene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen 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

Names and Identifiers

IUPAC Name	2-(2,5-dimethylphenyl)acetonitrile
INCHI	InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3
InChIKey	HCELORQTHSKCQL-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)C)CC#N
Isomeric SMILES	CC1=CC(=C(C=C1)C)CC#N
Molecular Weight	145.21
Reaxy-Rn	2084136
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2084136&ln=

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.

1 results found

Lot Number	Certificate Type	Date	Item
G2418399	Certificate of Analysis	Apr 17, 2024	D154979

Chemical and Physical Properties

Sensitivity	Air Sensitive
Flash Point(°C)	119 °C
Boil Point(°C)	79°C/0.3mmHg(lit.)
Melt Point(°C)	30 °C
Molecular Weight	145.200 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	145.089 Da
Monoisotopic Mass	145.089 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	165.000
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

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration