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

CAS: 31938-07-5 Cat. No.: B122843 Summenformel: BrC₆H₄CH₂CN Molekulargewicht: 196.04 Beilstein Registry Number: 2355439 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488183267

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183267

Kanonisches Lächeln

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

Isomere SMILES

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

WGK Deutschland

3

UN-Nummer

1694(liquid)3449(solid)

Verpackungsgruppe

I

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.57
• Flammpunkt (°F): >235.4 °F
• Flammpunkt (°C): 126°C(259°F)
• Siedepunkt (°C): 275°C
• Schmelzpunkt (°C): 25-28°C
• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% 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 31938-07-5, the molecular formula is C8H6BrN, and the molecular weight is 196.04 g/mol. InChIKey UUZYFBXKWIQKTF-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.