Cas no 775557-13-6 (Benzoic acid,2-methyl-4-(2-pyridinyl)-)
775557-13-6 structure
Product Name:Benzoic acid,2-methyl-4-(2-pyridinyl)-
CAS No:775557-13-6
MF:C13H11NO2
MW:213.231943368912
CID:552719
PubChem ID:45097364
Update Time:2025-04-19
Benzoic acid,2-methyl-4-(2-pyridinyl)- Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,2-methyl-4-(2-pyridinyl)-
- Benzoic acid, 2-methyl-4-(2-pyridinyl)- (9CI)
- 2-Methyl-4-(2-pyridinyl)benzoic acid
- 775557-13-6
-
- Inchi: 1S/C13H11NO2/c1-9-8-10(5-6-11(9)13(15)16)12-4-2-3-7-14-12/h2-8H,1H3,(H,15,16)
- InChI Key: KLUMXEDAFFJQTB-UHFFFAOYSA-N
- SMILES: OC(C1=CC=C(C2C=CC=CN=2)C=C1C)=O
Computed Properties
- Exact Mass: 213.079
- Monoisotopic Mass: 213.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 254
- 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: 50.2A^2
- XLogP3: 2.4
Benzoic acid,2-methyl-4-(2-pyridinyl)- Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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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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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
775557-13-6 (Benzoic acid,2-methyl-4-(2-pyridinyl)-) Related Products
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