3-시아노페나실 브로마이드 - ≥98% , CAS No.50916-55-7

CAS: 50916-55-7 Cat. No.: C154072 분자식: C₉H₆BrNO 분자량: 224.06 EC 번호: 673-013-8

GRADE & PURITY ≥98%

Synonyms

MFCD00833267 | 3-bromoacetyl-benzonitrile | 3-(2-bromoacetyl)benzonitrile, AldrichCPR | B4079 | 3-CYANOPHENACYLBROMIDE | 2-Bromo-3'-cyanoacetophenone | 2-bromo-3'-cyano-acetophenone | AM20040588 | Z1095336216 | 3-Cyanophenacyl bromide | A7546 | AC-23048 |

Storage

2-8°C, 아르곤 충전 상태로 보관

Shipped In

젖은 얼음

Specifications

동의어

MFCD00833267 | 3-bromoacetyl-benzonitrile | 3-(2-bromoacetyl)benzonitrile, AldrichCPR | B4079 | 3-CYANOPHENACYLBROMIDE | 2-Bromo-3'-cyanoacetophenone | 2-bromo-3'-cyano-acetophenone | AM20040588 | Z1095336216 | 3-Cyanophenacyl bromide | A7546 | AC-23048 |

사양 및 순도

≥98%

보관 조건

2-8°C, 아르곤 충전 상태로 보관

배송

젖은 얼음

순수함

≥98%

이름과 식별자

• Pubchem Sid: 504761277
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761277
• 정식 스마일: C1=CC(=CC(=C1)C(=O)CBr)C#N
• IUPAC Name: 3-(2-bromoacetyl)benzonitrile
• InChIKey: XWCGNFLHRINYCE-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrNO/c10-5-9(12)8-3-1-2-7(4-8)6-11/h1-4H,5H2
• 이성체 SMILES: C1=CC(=CC(=C1)C(=O)CBr)C#N
• 분자량: 224.06
• Reaxy-Rn: 3243124
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3243124&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Benzonitriles Aryl alkyl ketones Alpha-haloketones Nitriles Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Carbonitrile - Nitrile - Alkyl bromide - Organobromide - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Methanol
• 녹는점(°C): 71 °C
• 분자량: 224.050 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 222.963 Da
• Monoisotopic Mass: 222.963 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 218.000
• 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

자주 묻는 질문

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 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 50916-55-7, the molecular formula is C9H6BrNO, and the molecular weight is 224.06 g/mol. InChIKey XWCGNFLHRINYCE-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.