Cas no 531508-37-9 (1,3-Benzodioxole-4-propanenitrile, 2,2-difluoro-)
531508-37-9 structure
Product Name:1,3-Benzodioxole-4-propanenitrile, 2,2-difluoro-
CAS No:531508-37-9
MF:C10H7F2NO2
MW:211.164889574051
CID:4023578
PubChem ID:10910825
Update Time:2025-04-22
1,3-Benzodioxole-4-propanenitrile, 2,2-difluoro- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzodioxole-4-propanenitrile, 2,2-difluoro-
- 3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
- 531508-37-9
- 2,2-Difluoro-1,3-benzodioxole-4-propanenitrile
- DTXSID201247001
- AKOS024263208
-
- Inchi： 1S/C10H7F2NO2/c11-10(12)14-8-5-1-3-7(4-2-6-13)9(8)15-10/h1,3,5H,2,4H2
- InChI Key： WLAXLZYSVPKVBT-UHFFFAOYSA-N
- SMILES： C(#N)CCC1=C2C(=CC=C1)OC(F)(F)O2
Computed Properties
- Exact Mass: 211.04448479Da
- Monoisotopic Mass: 211.04448479Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 286
- 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: 2.5
- Topological Polar Surface Area: 42.3?2
1,3-Benzodioxole-4-propanenitrile, 2,2-difluoro- Related Literature
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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