Cas no 26891-02-1 (3-Buten-2-one, 4-(3-bromophenyl)-)
26891-02-1 structure
Product Name:3-Buten-2-one, 4-(3-bromophenyl)-
CAS No:26891-02-1
MF:C10H9BrO
MW:225.081862211227
CID:1431163
PubChem ID:5369355
Update Time:2025-04-20
3-Buten-2-one, 4-(3-bromophenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 3-Buten-2-one, 4-(3-bromophenyl)-
- 4-(3-Bromphenyl)-3-buten-2-on
- CHEMBL73088
- 65300-30-3
- 3-Bromo-benzalacetone
- AS-5552
- D78766
- e-4-(3-bromophenyl)but-3-en-2-one
- QZOCEEXEFIACMQ-AATRIKPKSA-N
- EN300-1894009
- AKOS013604523
- (3E)-4-(3-Bromophenyl)-3-buten-2-one #
- (3E)-4-(3-bromophenyl)but-3-en-2-one
- (E)-4-(3-Bromophenyl)- but-3-en-2-one
- 3-Buten-2-one,4-(3-bromophenyl)-
- 26891-02-1
- 4-(3-bromophenyl)but-3-en-2-one
- (E)-4-(3-bromophenyl)but-3-en-2-one
- CS-0205158
- (E)-4-(3-Bromo-phenyl)-but-3-en-2-one
- A867692
- SCHEMBL1105481
- (E)-4-(3-Bromophenyl)-but-3-en-2-one
- DTXSID50876232
- MFCD11845757
-
- Inchi： 1S/C10H9BrO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-7H,1H3/b6-5+
- InChI Key： QZOCEEXEFIACMQ-AATRIKPKSA-N
- SMILES： BrC1=CC=CC(/C=C/C(C)=O)=C1
Computed Properties
- Exact Mass: 223.98367
- Monoisotopic Mass: 223.984
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 186
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 2.7
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
3-Buten-2-one, 4-(3-bromophenyl)- Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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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
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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