Cas no 648898-11-7 (Benzoic acid, 4-(5-cyano-2-pyridinyl)-)
648898-11-7 structure
Product Name:Benzoic acid, 4-(5-cyano-2-pyridinyl)-
CAS No:648898-11-7
MF:C13H8N2O2
MW:224.214822769165
CID:413121
PubChem ID:57352114
Update Time:2025-04-19
Benzoic acid, 4-(5-cyano-2-pyridinyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-(5-cyano-2-pyridinyl)-
- 4-(4-CYANOPYRIDIN-2-YL)BENZOIC ACID
- 4-(5-cyano-2-pyridinyl)benzoic acid
- 4-(5-Cyanopyridin-2-yl)benzoic acid
- 648898-11-7
- SCHEMBL6662295
-
- Inchi： 1S/C13H8N2O2/c14-7-9-1-6-12(15-8-9)10-2-4-11(5-3-10)13(16)17/h1-6,8H,(H,16,17)
- InChI Key： VDWDAPHWBRJBMV-UHFFFAOYSA-N
- SMILES： OC(C1C=CC(=CC=1)C1C=CC(C#N)=CN=1)=O
Computed Properties
- Exact Mass: 224.05900
- Monoisotopic Mass: 224.058577502g/mol
- 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
- XLogP3: 1.8
- Topological Polar Surface Area: 74?2
Experimental Properties
- PSA: 73.98000
- LogP: 2.31848
Benzoic acid, 4-(5-cyano-2-pyridinyl)- Related Literature
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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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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
648898-11-7 (Benzoic acid, 4-(5-cyano-2-pyridinyl)-) Related Products
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