Cas no 60469-87-6 (Benzoic acid, 3,4-dicyano-, ethyl ester)
60469-87-6 structure
Product Name:Benzoic acid, 3,4-dicyano-, ethyl ester
CAS No:60469-87-6
MF:C11H8N2O2
MW:200.193422317505
CID:1620517
PubChem ID:10910525
Update Time:2025-04-21
Benzoic acid, 3,4-dicyano-, ethyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 3,4-dicyano-, ethyl ester
- 60469-87-6
-
- Inchi： 1S/C11H8N2O2/c1-2-15-11(14)8-3-4-9(6-12)10(5-8)7-13/h3-5H,2H2,1H3
- InChI Key： WKAUPEIWJIGOAG-UHFFFAOYSA-N
- SMILES： O(CC)C(C1C=CC(C#N)=C(C#N)C=1)=O
Computed Properties
- Exact Mass: 200.05864
- Monoisotopic Mass: 200.058577502g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 333
- 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: 73.9?2
Experimental Properties
- PSA: 73.88
Benzoic acid, 3,4-dicyano-, ethyl ester Related Literature
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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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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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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