Benzophenone - for synthesis , CAS No.119-61-9

CAS: 119-61-9 Cat. No.: B431545 분자식: C₁₃H₁₀O 분자량: 182.22 Beilstein Registry Number: 1238185 EC 번호: 204-337-6

GRADE & PURITY for Synthesis

Synonyms

NSC8077 | NSC-8077 | Benzene, benzoyl- | FT-0693251 | BENZOPHENONE (DIPHENYL-KETONE) | Benzophenone (Diphenylmethanone) | Benzophenone, Vetec(TM) reagent grade, 98% | DB01878 | AI3-00754 | EC 204-337-6 | NCGC00090787-06 | NCGC00259974-01 | STL363250 | BE

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

NSC8077 | NSC-8077 | Benzene, benzoyl- | FT-0693251 | BENZOPHENONE (DIPHENYL-KETONE) | Benzophenone (Diphenylmethanone) | Benzophenone, Vetec(TM) reagent grade, 98% | DB01878 | AI3-00754 | EC 204-337-6 | NCGC00090787-06 | NCGC00259974-01 | STL363250 | BE

사양 및 순도

for synthesis

보관 조건

Room temperature

배송

Normal

등급

합성을 위해

이름과 식별자

Pubchem Sid

504750636

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750636

정식 스마일

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

IUPAC Name

diphenylmethanone

InChIKey

RWCCWEUUXYIKHB-UHFFFAOYSA-N

INCHI

1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

이성체 SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

WGK 독일

2

RTECS

DI9950000

UN 번호

1224

포장 그룹

I

분자량

182.22

Beilstein

1238185

Reaxy-Rn

1238185

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1238185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoyl derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Aryl ketone - Benzoyl - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• External Descriptors: benzophenones

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

관련 대상(인간)

AR Tclin Androgen Receptor (11781 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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CTSB Tchem Cathepsin B (3822 Activities)

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CTSG Tchem Cathepsin G (2304 Activities)

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BCHE Tclin Butyrylcholinesterase (7174 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CES2 Tchem Carboxylesterase 2 (583 Activities)

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CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

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HepG2 (196354 Activities)

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IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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CCF-STTG1 (114 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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관련 대상(비인간)

Papain (844 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 발화점(°F): 280°F
• 발화점(°C): 138 °C - closed cup
• 끓는점(°C): 305 °C (lit.)
• 녹는점(°C): 47-51 °C (lit.)
• 분자량: 182.220 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 182.073 Da
• Monoisotopic Mass: 182.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 165.000
• 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