Cas no 893737-37-6 (Benzoic acid,3-(2,3-dihydro-1,4-benzodioxin-6-yl)-)
893737-37-6 structure
Product Name:Benzoic acid,3-(2,3-dihydro-1,4-benzodioxin-6-yl)-
CAS No:893737-37-6
MF:C16H12O3
MW:252.264684677124
CID:714673
Update Time:2024-01-31
Benzoic acid,3-(2,3-dihydro-1,4-benzodioxin-6-yl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3-(2,3-dihydro-1,4-benzodioxin-6-yl)-
- 3-(1-OXO-2,3-DIHYDROINDEN-5-YL)BENZOIC ACID
- 3-(2,3-Dihydrobenzo[1,4]dioxin-6-yl)benzoic acid
- 3-(2-Oxo-2,3-dihydrobenzothiazol-6-yl)benzoic acid
- 3-(3-Oxo-2,3-dihydroinden-5-yl)benzoic acid
- 3-(3-Oxo-3,4-dihydro-2H-benzothiazin-7-yl)benzoic acid
- 3-(4-Oxo-chromen-6-yl)benzoic acid
- Benzoic acid,3-(2,3-dihydro-1,4-benzodioxin-6-yl)
-
- Inchi： 1S/C16H12O3/c17-15-7-5-12-8-11(4-6-14(12)15)10-2-1-3-13(9-10)16(18)19/h1-4,6,8-9H,5,7H2,(H,18,19)
- InChI Key： GAUHMWDFTBRSQN-UHFFFAOYSA-N
- SMILES： C(O)(=O)C1=CC=CC(C2C=CC3=C(C=2)CCC3=O)=C1
Computed Properties
- Exact Mass: 252.07900
- Monoisotopic Mass: 252.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 376
- 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
- Surface Charge: 0
- Tautomer Count: 2
- XLogP3: 2.8
- Topological Polar Surface Area: 54.4A^2
Experimental Properties
- PSA: 54.37000
- LogP: 3.18070
Benzoic acid,3-(2,3-dihydro-1,4-benzodioxin-6-yl)- Related Literature
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Hailing Chen,Lu Yin,Meng Liu,Laibing Wang,Michiya Fujiki,Wei Zhang RSC Adv., 2019,9, 4849-4856
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
893737-37-6 (Benzoic acid,3-(2,3-dihydro-1,4-benzodioxin-6-yl)-) Related Products
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