4-Bromophenacyl thiocyanate - ≥95% , CAS No.65679-14-3

CAS: 65679-14-3 Cat. No.: B344435 분자식: C₉H₆BrNOS 분자량: 256.13

등급 & 순도 ≥95%

Synonyms

NCIOpen2_002545 | 1-(4-Bromophenyl)-2-thiocyanatoethanone | DTXSID60288524 | HMS1662C22 | HA-0720 | SCHEMBL3160988 | [2-(4-bromophenyl)-2-oxoethyl] thiocyanate | 2-(4-Bromophenyl)-2-oxoethyl thiocyanate # | J-503251 | 2-(4-Bromophenyl)-2-oxoethyl thiocyan

Storage

Store at 2-8°C

Shipped In

Wet ice

사양

동의어

NCIOpen2_002545 | 1-(4-Bromophenyl)-2-thiocyanatoethanone | DTXSID60288524 | HMS1662C22 | HA-0720 | SCHEMBL3160988 | [2-(4-bromophenyl)-2-oxoethyl] thiocyanate | 2-(4-Bromophenyl)-2-oxoethyl thiocyanate # | J-503251 | 2-(4-Bromophenyl)-2-oxoethyl thiocyan

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

Pubchem Sid

504758072

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758072

정식 스마일

C1=CC(=CC=C1C(=O)CSC#N)Br

IUPAC Name

[2-(4-bromophenyl)-2-oxoethyl] thiocyanate

InChIKey

PIXLLQKMZXDTOU-UHFFFAOYSA-N

INCHI

1S/C9H6BrNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2

이성체 SMILES

C1=CC(=CC=C1C(=O)CSC#N)Br

분자량

256.13

Reaxy-Rn

515954

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=515954&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 Aryl alkyl ketones Bromobenzenes Aryl bromides Thiocyanates Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Sulfenyl compound - Thiocyanate - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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

화학 및 물리적 특성

• 녹는점(°C): 148-149°
• 분자량: 256.120 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 254.935 Da
• Monoisotopic Mass: 254.935 Da
• Topological Polar Surface Area: 66.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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