Cas no 106876-56-6 (1,3-Benzodioxole-4-carbonyl fluoride, 2,2-difluoro- (9CI))
106876-56-6 structure
Product Name:1,3-Benzodioxole-4-carbonyl fluoride, 2,2-difluoro- (9CI)
CAS No:106876-56-6
MF:C8H3F3O3
MW:204.102833032608
CID:127353
PubChem ID:45081885
Update Time:2025-04-18
1,3-Benzodioxole-4-carbonyl fluoride, 2,2-difluoro- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzodioxole-4-carbonyl fluoride, 2,2-difluoro- (9CI)
- 2,2-Difluoro-1,3-benzodioxole-4-carbonylfluoride
- 1,3-Benzodioxole-4-carbonylfluoride, 2,2-difluoro-
- 2,2-Difluoro-2H-1,3-benzodioxole-4-carbonyl fluoride
- DTXSID20664926
- ZWZPONMLVROOLH-UHFFFAOYSA-N
- SCHEMBL9726223
- 1,3-Benzodioxole-4-carbonyl fluoride,2,2-difluoro-(9ci)
- 106876-56-6
-
- Inchi： 1S/C8H3F3O3/c9-7(12)4-2-1-3-5-6(4)14-8(10,11)13-5/h1-3H
- InChI Key： ZWZPONMLVROOLH-UHFFFAOYSA-N
- SMILES： FC1(OC2C=CC=C(C(=O)F)C=2O1)F
Computed Properties
- Exact Mass: 204.00339
- Monoisotopic Mass: 204.003
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 256
- 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: nothing
- XLogP3: 2.5
- Topological Polar Surface Area: 35.5A^2
Experimental Properties
- PSA: 35.53
- LogP: 2.11780
1,3-Benzodioxole-4-carbonyl fluoride, 2,2-difluoro- (9CI) Related Literature
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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Somenath Panda,Kaushik Kundu,Anusha Basaiahgari,Sanjib Senapati,Ramesh L. Gardas New J. Chem., 2018,42, 7105-7118
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