2-Bromo-4,5-dimethoxybenzonitrile - ≥97% , CAS No.109305-98-8

CAS: 109305-98-8 Cat. No.: B165886 Formula: C₉H₈BrNO₂ Peso molecolare: 242.07 Numero EC: 678-658-9

GRADE & PURITY ≥97%

Synonyms

NCGC00340316-01 | DTXSID40401673 | AB01332892-02 | MFCD02256761 | SCHEMBL7980232 | STK436805 | DS-3090 | 2-bromo-4,5-dimethoxybenzonitrile | 2-bromo-4,5-dimethoxy-benzonitrile | 2-Bromo-4,5-dimethoxybenzonitrile, AldrichCPR | SY101104 | AKOS000303537

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

NCGC00340316-01 | DTXSID40401673 | AB01332892-02 | MFCD02256761 | SCHEMBL7980232 | STK436805 | DS-3090 | 2-bromo-4,5-dimethoxybenzonitrile | 2-bromo-4,5-dimethoxy-benzonitrile | 2-Bromo-4,5-dimethoxybenzonitrile, AldrichCPR | SY101104 | AKOS000303537

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

504762948

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762948

Sorrisi canonici

COC1=C(C=C(C(=C1)C#N)Br)OC

IUPAC Name

2-bromo-4,5-dimethoxybenzonitrile

InChIKey

BCLBFUAPLHUFET-UHFFFAOYSA-N

INCHI

1S/C9H8BrNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,1-2H3

Isomeri SMILES

COC1=C(C=C(C(=C1)C#N)Br)OC

Peso molecolare

242.07

Reaxy-Rn

3283426

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3283426&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzonitriles Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzonitrile - Phenol ether - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Nitrile - Carbonitrile - Ether - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Cyanide - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 242.070 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.974 Da
• Monoisotopic Mass: 240.974 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 213.000
• 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 ≥97% 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 109305-98-8, the molecular formula is C9H8BrNO2, and the molecular weight is 242.07 g/mol. InChIKey BCLBFUAPLHUFET-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.