3-Bromobenzonitrile - ≥98% , CAS No.6952-59-6

CAS: 6952-59-6 Cat. No.: B103597 Formula: BrC₆H₄CN Peso molecolare: 182.02 Beilstein Registry Number: 9350 Numero EC: 230-127-9

GRADE & PURITY ≥98%

Synonyms

N-Methylhomoveratrylamine | 3,4-Dimethoxy-N-methylphenethylamine

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

N-Methylhomoveratrylamine | 3,4-Dimethoxy-N-methylphenethylamine

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488182822
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182822
• Sorrisi canonici: C1=CC(=CC(=C1)Br)C#N
• IUPAC Name: 3-bromobenzonitrile
• InChIKey: STXAVEHFKAXGOX-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
• Isomeri SMILES: C1=CC(=CC(=C1)Br)C#N
• WGK Germania: 3
• RTECS: DI2459500
• Numero UN: 3439
• Peso molecolare: 182.02
• Beilstein: 9350
• Reaxy-Rn: 1858942
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1858942&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Bromobenzenes Aryl bromides Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Solubilità: Insoluble in water; Degree of Solubility in water: 0.2 g/l 20 °C; Soluble in Methanol
• Punto di infiammabilità (°F): 235.4 °F
• Punto di infiammabilità (°C): 113°C
• Punto di ebollizione (°C): 225°C
• Punto di fusione (°C): 38-40°C
• Peso molecolare: 182.020 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 180.953 Da
• Monoisotopic Mass: 180.953 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 135.000
• 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

Domande frequenti

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 6952-59-6, the molecular formula is BrC6H4CN, and the molecular weight is 182.02 g/mol. InChIKey STXAVEHFKAXGOX-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.