Cas no 4592-94-3 (3-(4-bromophenyl)-3-oxo-propanenitrile)
3-(4-Bromophenyl)-3-oxo-propanenitrile is a brominated aromatic compound featuring a ketone and nitrile functional group, making it a versatile intermediate in organic synthesis. Its structure allows for further functionalization, particularly in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. The presence of the 4-bromophenyl group enhances reactivity in cross-coupling reactions, such as Suzuki or Heck couplings, while the β-ketonitrile moiety offers opportunities for condensation or cyclization reactions. This compound is valued for its stability, high purity, and consistent performance in multi-step synthetic routes. It is commonly utilized in research and industrial applications where precise molecular architecture is critical. Proper handling and storage are recommended due to its reactive functional groups.
4592-94-3 structure
Product Name:3-(4-bromophenyl)-3-oxo-propanenitrile
CAS No:4592-94-3
MF:C9H6BrNO
MW:224.054041385651
MDL:MFCD00996063
CID:45185
PubChem ID:329760640
Update Time:2025-05-28
3-(4-bromophenyl)-3-oxo-propanenitrile Chemical and Physical Properties
Names and Identifiers
-
- 3-(4-Bromophenyl)-3-oxopropanenitrile
- (4-Bromobenzoyl)acetonitrile
- 4-BROMOBENZOYLACETONITRILE
- p-Bromobenzoylacetonitrile
- 3-(4-bromphenyl)-3-oxopropanonitril
- BENZENEPROPANENITRILE, 4-BROMO-BETA-OXO-
- PubChem12042
- 4'-bromobenzoylacetonitrile
- 4-Bromobenzoyl acetonitrile
- Cambridge id 5628362
- alpha-Cyano-4'-bromoacetophenone
- 4-BROMOBENZOYLACETONITIRLE
- HSNWUXWZCSDJPL-UHFFFAOYSA-N
- HMS1627O18
- ZX
- 3-(4-bromophenyl)-3-oxo-propanenitrile
- SY096654
- MFCD00996063
- CL8862
- 4-Bromo-A-oxo-benzenepropanenitrile
- EN300-41329
- Benzenepropanenitrile, 4-bromo-b-oxo-
- 4Y-0832
- J-510659
- DTXSID50354368
- 4592-94-3
- FT-0604206
- AM1010
- CS-W013078
- AB07931
- SCHEMBL1568921
- (4-Bromobenzoyl)acetonitrile, 97%
- Z317042050
- AKOS000195076
- 4-BROMO-BETA-OXO-BENZENEPROPANENITRILE
- DB-021643
- ALBB-023915
- STK328162
- 3-(4-Bromo-phenyl)-3-oxo-propionitrile
- JR-8665, 3-(4-Bromophenyl)-3-oxopropanenitrile, 97%
- BUTTPARK 35\09-90
- 3-(4'-BROMOPHENYL)-3-OXOPROPANENITRILE
-
- MDL： MFCD00996063
- Inchi： 1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
- InChI Key： HSNWUXWZCSDJPL-UHFFFAOYSA-N
- SMILES： BrC1C=CC(C(CC#N)=O)=CC=1
Computed Properties
- Exact Mass: 222.96300
- Monoisotopic Mass: 222.96328g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 210
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.7
- Topological Polar Surface Area: 40.9
Experimental Properties
- Density: 1.523±0.06 g/cm3(Predicted)
- Melting Point: 160-164?°C
- Boiling Point: 370℃ at 760 mmHg
- PSA: 40.86000
- LogP: 2.54548
- pka: 7.37±0.10(Predicted)
3-(4-bromophenyl)-3-oxo-propanenitrile Security Information
-
Symbol:
- Signal Word：Warning
- Hazard Statement： H315,H319,H335
- Warning Statement： P261,P305+P351+P338
- Hazardous Material transportation number：NONH for all modes of transport
- WGK Germany：3
- Hazard Category Code： 36/37/38
- Safety Instruction： S26
-
Hazardous Material Identification：
- HazardClass：IRRITANT
- Safety Term：S26
- Risk Phrases：R36/37/38
- Storage Condition：Sealed in dry,Room Temperature
3-(4-bromophenyl)-3-oxo-propanenitrile Customs Data
- HS CODE：2926909090
- Customs Data：
China Customs Code:
2926909090Overview:
2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
3-(4-bromophenyl)-3-oxo-propanenitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 022379-1g |
4-Bromobenzoylacetonitrile |
4592-94-3 | 96% | 1g |
￡10.00 | 2022-03-01 | |
| Fluorochem | 022379-5g |
4-Bromobenzoylacetonitrile |
4592-94-3 | 96% | 5g |
￡27.00 | 2022-03-01 | |
| Fluorochem | 022379-25g |
4-Bromobenzoylacetonitrile |
4592-94-3 | 96% | 25g |
￡93.00 | 2022-03-01 | |
| Alichem | A013022036-250mg |
4-Bromobenzoylacetonitrile |
4592-94-3 | 97% | 250mg |
$489.60 | 2023-09-01 | |
| Alichem | A013022036-500mg |
4-Bromobenzoylacetonitrile |
4592-94-3 | 97% | 500mg |
$839.45 | 2023-09-01 | |
| Alichem | A013022036-1g |
4-Bromobenzoylacetonitrile |
4592-94-3 | 97% | 1g |
$1445.30 | 2023-09-01 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | 044680-5g |
3-(4-bromophenyl)-3-oxo-propanenitrile |
4592-94-3 | >95% | 5g |
600.0CNY | 2021-07-07 | |
| Ambeed | A209546-250mg |
3-(4-Bromophenyl)-3-oxopropanenitrile |
4592-94-3 | 98% | 250mg |
$6.00 | 2021-07-07 | |
| Ambeed | A209546-1g |
3-(4-Bromophenyl)-3-oxopropanenitrile |
4592-94-3 | 98% | 1g |
$12.0 | 2025-04-19 | |
| Ambeed | A209546-5g |
3-(4-Bromophenyl)-3-oxopropanenitrile |
4592-94-3 | 98% | 5g |
$38.0 | 2025-04-19 |
3-(4-bromophenyl)-3-oxo-propanenitrile Related Literature
-
Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
-
Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
-
Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
-
Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
4592-94-3 (3-(4-bromophenyl)-3-oxo-propanenitrile) Related Products
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