Cas no 904310-26-5 (Benzoic acid,4-(3-cyano-2-pyridinyl)-)
904310-26-5 structure
Product Name:Benzoic acid,4-(3-cyano-2-pyridinyl)-
CAS No:904310-26-5
MF:C13H8N2O2
MW:224.214822769165
CID:797673
PubChem ID:53426246
Update Time:2025-04-19
Benzoic acid,4-(3-cyano-2-pyridinyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4-(3-cyano-2-pyridinyl)-
- 4-(3-CYANOPYRIDIN-2-YL)BENZOIC ACID
- 4-(3-CYANO(PYRIDIN-2-YL))BENZOIC ACID
- 904310-26-5
- SCHEMBL4189101
- NCGC00374131-01
- DTXSID10699141
-
- Inchi： 1S/C13H8N2O2/c14-8-11-2-1-7-15-12(11)9-3-5-10(6-4-9)13(16)17/h1-7H,(H,16,17)
- InChI Key： MFJLLXIIRFCJED-UHFFFAOYSA-N
- SMILES： OC(C1C=CC(=CC=1)C1C(C#N)=CC=CN=1)=O
Computed Properties
- Exact Mass: 224.05900
- Monoisotopic Mass: 224.059
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 326
- 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
- Topological Polar Surface Area: 74A^2
- XLogP3: 1.8
Experimental Properties
- PSA: 73.98000
- LogP: 2.31848
Benzoic acid,4-(3-cyano-2-pyridinyl)- Related Literature
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Kathrin Kutlescha,Rhett Kempe New J. Chem., 2010,34, 1954-1960
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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