2-Bromo-4-fluorophenylacetonitrile - ≥98% , CAS No.61150-58-1

CAS: 61150-58-1 Cat. No.: B185555 Formula: C₈H₅BrFN Peso molecolare: 214.03 Numero EC: 962-524-4

QUALITÀ & PUREZZA ≥98%

Synonyms

A833064 | DTXSID80356577 | EN300-244135 | 2-bromo-2-(4-fluorophenyl)acetonitrile;2-Bromo-4-fluorophenylacetonitrile | OITVZXQQQFKXIP-UHFFFAOYSA-N | AKOS000156867 | ETHYL1-ETHYL-5-HYDROXY-2-METHYL-1H-INDOLE-3-CARBOXYLATE | SCHEMBL160087 | 2-Bromo-4-fluorop

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

A833064 | DTXSID80356577 | EN300-244135 | 2-bromo-2-(4-fluorophenyl)acetonitrile;2-Bromo-4-fluorophenylacetonitrile | OITVZXQQQFKXIP-UHFFFAOYSA-N | AKOS000156867 | ETHYL1-ETHYL-5-HYDROXY-2-METHYL-1H-INDOLE-3-CARBOXYLATE | SCHEMBL160087 | 2-Bromo-4-fluorop

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

528757115

Sorrisi canonici

C1=CC(=C(C=C1F)Br)CC#N

IUPAC Name

2-(2-bromo-4-fluorophenyl)acetonitrile

InChIKey

OITVZXQQQFKXIP-UHFFFAOYSA-N

INCHI

1S/C8H5BrFN/c9-8-5-7(10)2-1-6(8)3-4-11/h1-2,5H,3H2

Isomeri SMILES

C1=CC(=C(C=C1F)Br)CC#N

Peso molecolare

214.03

Reaxy-Rn

2091735

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2091735&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Nitriles Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrizione: 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

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

Proprietà chimiche e fisiche

• Peso molecolare: 214.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.959 Da
• Monoisotopic Mass: 212.959 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• 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