Benzoylacetonitrile - ≥98% , CAS No.614-16-4

CAS: 614-16-4 Cat. No.: B151981 Peso molecular: 145.16 Beilstein Registry Number: 10(3)2994 Número EC: 210-369-1
Disponible para pedir
GRADE & PURITY ≥98%
Synonyms
2-Cyanoacetophenone | Benzoylacetonitrile, 99% | 3-oxidanylidene-3-phenyl-propanenitrile | F0001-1618 | NSC 4713 | .alpha.-Cyanoacetophenone | Benzoylacetonitrile | J-513011 | 2-CAYNOACETOPHENONE | Cyanomethyl phenyl ketone | NSC4713 | NSC-4713 | SB40622
Storage
Store at 2-8°C
Shipped In
Wet ice
 ·  off list, applied to all prices below.
Size
Estado
Price
Qty
5g
B151981-5g
5

9,90US$

14,90US$
Guardar 5,00 US$ (33.56%)
25g
B151981-25g
3

13,90US$

20,90US$
Guardar 7,00 US$ (33.49%)
100g
B151981-100g
3

52,90US$

79,90US$
Guardar 27,00 US$ (33.79%)
500g
B151981-500g
1

239,90US$

359,90US$
Guardar 120,00 US$ (33.34%)
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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Descripción general

Application:

Benzoylacetonitrile is used to produce 2-benzoyl-3-furan-2-yl-acrylonitrile. It is also used in the synthesis of substituted naphtho[1,8-bc]pyrans and as building block in the preparation of 4H-pyrans, 2-pyridones, furans and carbocyclics. It is an active methylene compound, useful in heterocyclic synthesis, e.g. polyfunctional pyridines and pyrimidines.

Specifications

Sinónimos
2-Cyanoacetophenone | Benzoylacetonitrile, 99% | 3-oxidanylidene-3-phenyl-propanenitrile | F0001-1618 | NSC 4713 | .alpha.-Cyanoacetophenone | Benzoylacetonitrile | J-513011 | 2-CAYNOACETOPHENONE | Cyanomethyl phenyl ketone | NSC4713 | NSC-4713 | SB40622
Especificaciones y pureza
≥98%
Condiciones de almacenamiento de almacenamiento
Store at 2-8°C
Enviado en
Wet ice
Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.
Pureza
≥98%
Nombres e identificadores
Pubchem Sid504753925
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504753925
Sonrisas canónicasC1=CC=C(C=C1)C(=O)CC#N
IUPAC Name3-oxo-3-phenylpropanenitrile
InChIKeyZJRCIQAMTAINCB-UHFFFAOYSA-N
INCHI1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
Isómeros SMILES C1=CC=C(C=C1)C(=O)CC#N
WGK Alemania 3
Peso molecular 145.16
Beilstein 10(3)2994
Reaxy-Rn 386745
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386745&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClaseOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree Nodes Ketones - Aryl ketones - Phenylketones
Direct ParentAlkyl-phenylketones
Alternative Parents Benzoyl derivatives  Aryl alkyl ketones  Nitriles  Organopnictogen compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
DescripciónThis 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 aromatic ketone - beta-ketonitrile
Estructura 3D
Modelo de Estructura Química Interactiva





Objetivos asociados (no humanos)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cavia porcellus (23802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mecanismos de acción
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

11 results found

Lot NumberCertificate TypeFechaArticulo
J2029194Certificate of AnalysisAug 16, 2024 B151981
D2410178Certificate of AnalysisMar 20, 2024 B151981
C2406462Certificate of AnalysisMar 11, 2024 B151981
C2406469Certificate of AnalysisMar 11, 2024 B151981
C2406475Certificate of AnalysisMar 11, 2024 B151981
C2406476Certificate of AnalysisMar 11, 2024 B151981
C2406477Certificate of AnalysisMar 11, 2024 B151981
B2324146Certificate of AnalysisFeb 07, 2023 B151981
B2324154Certificate of AnalysisFeb 07, 2023 B151981
B2324157Certificate of AnalysisFeb 07, 2023 B151981
B2324211Certificate of AnalysisFeb 07, 2023 B151981

Show more ⌵

Propiedades químicas y físicas
SolubilidadSlightly soluble in water.Soluble in methanol
Sensibilidadlight sensitive; heat sensitive
Punto de ebullición (°C)160°C/10mmHg
Punto de fusión (°C)82-83 °C
Peso molecular145.160 g/mol
XLogP31.000
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass145.053 Da
Monoisotopic Mass145.053 Da
Topological Polar Surface Area40.900 Ų
Heavy Atom Count11
Formal Charge0
Complexity183.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Preguntas frecuentes y artículos
Citations of This Product
Referencias
1. Hongsen Wang, Yu Wang, Zhaohui Zheng, Fang Yang, Xiaobin Ding, Aiguo Wu.  (2022)  Reasonable design of NIR AIEgens for fluorescence imaging and effective photothermal/photodynamic cancer therapy.  Journal of Materials Chemistry B,  10  (9): (1418-1426).  [PMID:35142757] [10.1039/D1TB02610K]
Calculadoras de soluciones
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