2-(Difluorométhoxy)benzonitrile - ≥95% , CAS No.56935-78-5

CAS: 56935-78-5 Cat. No.: D193989 Formule: C₈H₅F₂NO Poids moléculaire: 169.13 Numéro CE: 982-373-8

GRADE & PURITY ≥95%

Synonyms

A831243 | FT-0608780 | SY104125 | PLTPHQGNJHSBBR-UHFFFAOYSA-N | Z336079722 | 2-(difluoromethoxy)benzonitrile | AC-28561 | DTXSID50378887 | SB85450 | DS-5137 | MFCD00221469 | SCHEMBL8013768 | EN300-91368 | CK2145 | STK349499 | AKOS000309347

Storage

Température ambiante

Shipped In

Normal

Specifications

Synonymes

A831243 | FT-0608780 | SY104125 | PLTPHQGNJHSBBR-UHFFFAOYSA-N | Z336079722 | 2-(difluoromethoxy)benzonitrile | AC-28561 | DTXSID50378887 | SB85450 | DS-5137 | MFCD00221469 | SCHEMBL8013768 | EN300-91368 | CK2145 | STK349499 | AKOS000309347

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Température ambiante

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Pubchem Sid

488193573

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193573

Sourires canoniques

C1=CC=C(C(=C1)C#N)OC(F)F

IUPAC Name

2-(difluoromethoxy)benzonitrile

InChIKey

PLTPHQGNJHSBBR-UHFFFAOYSA-N

INCHI

1S/C8H5F2NO/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-4,8H

Isomères SMILES

C1=CC=C(C(=C1)C#N)OC(F)F

Poids moléculaire

169.13

Reaxy-Rn

2365425

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2365425&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzonitrile - Phenol ether - Monocyclic benzene moiety - Carbonitrile - Nitrile - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: Not available

Data sources

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

Propriétés chimiques et physiques

• Poids moléculaire: 169.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.034 Da
• Monoisotopic Mass: 169.034 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 56935-78-5, the molecular formula is C8H5F2NO, and the molecular weight is 169.13 g/mol. InChIKey PLTPHQGNJHSBBR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.