3-Bromophenylacetonitrile - ≥98% , CAS No.31938-07-5

CAS: 31938-07-5 Cat. No.: B122843 Peso molecular: 196.04 Beilstein Registry Number: 2355439 Número EC: 250-867-6

GRADE & PURITY ≥98%

Synonyms

InChI=1/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H | STR05589 | 3-bromophenyl acetonitrile | SCHEMBL332680 | PS-4777 | W-106869 | 3-BROMOBENZENEACETONITRILE | 3-bromo-benzeneacetonitrile | 3-bromo-benzylcyanide | 3-Bromophenylacetonitrile, 98% | (3-Bromop

Storage

Room temperature

Shipped In

Normal

Descripción general

3-Bromophenylacetonitrile has been used in the synthesis of: a series of aminoethylbiphenyls, novel 5-HT7 receptor ligands 2-(1-cyano-1-(3-bromophenyl))methylidene-3-phenylthiazolidine-4,5-dione

Specifications

Sinónimos

InChI=1/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3, 6H, 4H | STR05589 | 3-bromophenyl acetonitrile | SCHEMBL332680 | PS-4777 | W-106869 | 3-BROMOBENZENEACETONITRILE | 3-bromo-benzeneacetonitrile | 3-bromo-benzylcyanide | 3-Bromophenylacetonitrile, 98% | (3-Bromop

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488183267
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183267
• Sonrisas canónicas: C1=CC(=CC(=C1)Br)CC#N
• IUPAC Name: 2-(3-bromophenyl)acetonitrile
• InChIKey: UUZYFBXKWIQKTF-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
• Isómeros SMILES: C1=CC(=CC(=C1)Br)CC#N
• WGK Alemania: 3
• Número ONU: 1694(liquid)3449(solid)
• Grupo de embalaje: I
• Peso molecular: 196.04
• Beilstein: 2355439
• Reaxy-Rn: 2355439
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2355439&ln=

Taxonomic Classification

Taxonomy Tree

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

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

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

Propiedades químicas y físicas

• Índice de refracción: 1.57
• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): 126°C(259°F)
• Punto de ebullición (°C): 275°C
• Punto de fusión (°C): 25-28°C
• Peso molecular: 196.040 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 194.968 Da
• Monoisotopic Mass: 194.968 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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

Referencias

1. Ke Ma, Jianxia Dong, Dingyuan Yan, Deliang Wang, Yuanwei Wang, Jianxing Wang, Dong Wang, Hui Tan, Ben Zhong Tang.  (2024)  Molecular Engineering of AIE-Active Photosensitizers with High Biosafety for Effect Extracellular Antibacteria.  Small,      [PMID:39676412] [10.1002/smll.202403937]