Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Benzyl cyanides
Intermediate Tree Nodes	Not available
Direct Parent	Benzyl cyanides
Alternative Parents	Phenoxy compounds Phenol ethers Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyl-cyanide - Phenoxy compound - Phenol ether - Carbonitrile - Nitrile - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
Descripción	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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

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3 results found

Lot Number	Certificate Type	Fecha	Articulo
E2008142	Certificate of Analysis	Mar 14, 2024	D193331
G2305038	Certificate of Analysis	Jul 10, 2023	D193331
L2212428	Certificate of Analysis	Dec 29, 2022	D193331

Propiedades químicas y físicas

Peso molecular	183.150 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	183.05 Da
Monoisotopic Mass	183.05 Da
Topological Polar Surface Area	33.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	199.000
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

Calculadoras de soluciones

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Reseñas

Pubchem Sid	504761351
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504761351
Sonrisas canónicas	C1=CC=C(C(=C1)CC#N)OC(F)F
IUPAC Name	2-[2-(difluoromethoxy)phenyl]acetonitrile
InChIKey	KAVMQGLPFAEOLH-UHFFFAOYSA-N
INCHI	1S/C9H7F2NO/c10-9(11)13-8-4-2-1-3-7(8)5-6-12/h1-4,9H,5H2
Isómeros SMILES	C1=CC=C(C(=C1)CC#N)OC(F)F
Peso molecular	183.16
Reaxy-Rn	19053348
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19053348&ln=

2-(2-(Difluoromethoxy)phenyl)acetonitrile - ≥96% , CAS No.41429-22-5

Specifications