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2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile - 97%, high purity , CAS No.68119-31-3

COA

Grade & Purity:

≥97%

Cas Number: 68119-31-3
Molecular Weight: 197.141
PubChem CID: 20311384

In stock

Item Number

D177166

Grouped product items
SKU	Size	Availability	Price
D177166-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$15.90
D177166-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$50.90
D177166-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$91.90
D177166-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$169.90

Discover 2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile by Aladdin Scientific in 97% for only $15.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	68119-31-3 \| 2-(2,2-DIFLUOROBENZO[D][1,3]DIOXOL-5-YL)ACETONITRILE \| 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile \| 2-(2,2-DIFLUORO-2H-1,3-BENZODIOXOL-5-YL)ACETONITRILE \| 2-(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)ACETONITRILE \| 1,3-Benzodioxole-5-acetonitrile, 2,2-difluo
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzodioxoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzodioxoles
Alternative Parents	Benzenoids Oxacyclic compounds Nitriles Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzodioxole - Benzenoid - Carbonitrile - Nitrile - Oxacycle - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Cyanide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
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-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile
INCHI	InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2
InChIKey	OGDSGFSPCQGELG-UHFFFAOYSA-N
Smiles	C1=CC2=C(C=C1CC#N)OC(O2)(F)F
Isomeric SMILES	C1=CC2=C(C=C1CC#N)OC(O2)(F)F
Molecular Weight	197.141
Reaxy-Rn	13280248
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13280248&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	197.140 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	197.029 Da
Monoisotopic Mass	197.029 Da
Topological Polar Surface Area	42.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	273.000
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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