(4-Bromophenyl)(morpholino)methanone - ≥97% , CAS No.127580-92-1

CAS: 127580-92-1 Cat. No.: B480368 分子式: C₁₁H₁₂BrNO₂ 分子量: 270.13 EC番号: 689-092-7

GRADE & PURITY ≥97%

Synonyms

Z28251454 | DTXSID00336311 | Methanone, (4-bromophenyl)-4-morpholinyl- | 4-(Morpholine-4-carbonyl)bromobenzene | (4-bromophenyl)-morpholin-4-ylmethanone | FS-4857 | SCHEMBL967889 | 4-Bromobenzoic acid, morpholide | MFCD00447938 | 4-(4-Bromobenzoyl)morphol

Storage

Room temperature

Specifications

同義語

Z28251454 | DTXSID00336311 | Methanone, (4-bromophenyl)-4-morpholinyl- | 4-(Morpholine-4-carbonyl)bromobenzene | (4-bromophenyl)-morpholin-4-ylmethanone | FS-4857 | SCHEMBL967889 | 4-Bromobenzoic acid, morpholide | MFCD00447938 | 4-(4-Bromobenzoyl)morphol

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

パブケム・シド

488190167

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488190167

カノニカル・スマイル

C1COCCN1C(=O)C2=CC=C(C=C2)Br

IUPAC Name

(4-bromophenyl)-morpholin-4-ylmethanone

InChIKey

FTAGZJAFWFNHAP-UHFFFAOYSA-N

INCHI

1S/C11H12BrNO2/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13/h1-4H,5-8H2

異性体SMILES

C1COCCN1C(=O)C2=CC=C(C=C2)Br

分子量

270.13

Reaxy-Rn

3545996

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3545996&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Morpholine carboxylic acids and derivatives Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Oxazinane - Morpholine - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

化学的性質と物理的性質

• 分子量: 270.120 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 269.005 Da
• Monoisotopic Mass: 269.005 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 221.000
• 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

よくある質問

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.

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

The CAS Number is 127580-92-1, the molecular formula is C11H12BrNO2, and the molecular weight is 270.13 g/mol. InChIKey FTAGZJAFWFNHAP-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.