Cas no 61713-42-6 (Benzonitrile, 4-(2-acetyl-3-oxobutyl)-)
61713-42-6 structure
Product Name:Benzonitrile, 4-(2-acetyl-3-oxobutyl)-
CAS No:61713-42-6
MF:C13H13NO2
MW:215.247823476791
CID:468875
PubChem ID:68900748
Update Time:2025-04-19
Benzonitrile, 4-(2-acetyl-3-oxobutyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 4-(2-acetyl-3-oxobutyl)-
- 4-(2-acetyl-3-oxobutyl)benzonitrile
- DTXSID20739209
- 61713-42-6
- SCHEMBL4071057
-
- Inchi： 1S/C13H13NO2/c1-9(15)13(10(2)16)7-11-3-5-12(8-14)6-4-11/h3-6,13H,7H2,1-2H3
- InChI Key： KMBKTMUDGHYMTM-UHFFFAOYSA-N
- SMILES： O=C(C)C(C(C)=O)CC1C=CC(C#N)=CC=1
Computed Properties
- Exact Mass: 215.09469
- Monoisotopic Mass: 215.094628657g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 304
- 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: 1.6
- Topological Polar Surface Area: 57.9?2
Experimental Properties
- PSA: 57.93
Benzonitrile, 4-(2-acetyl-3-oxobutyl)- Related Literature
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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3. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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