Cas no 558465-76-2 (Benzenemethanol, -alpha--butyl-2,5-difluoro- (9CI))
558465-76-2 structure
Product Name:Benzenemethanol, -alpha--butyl-2,5-difluoro- (9CI)
CAS No:558465-76-2
MF:C11H14F2O
MW:200.225070476532
CID:944589
Update Time:2022-07-26
Benzenemethanol, -alpha--butyl-2,5-difluoro- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Benzenemethanol, -alpha--butyl-2,5-difluoro- (9CI)
- Benzenemethanol, α-butyl-2,5-difluoro-
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- Inchi： 1S/C11H14F2O/c1-2-3-4-11(14)9-7-8(12)5-6-10(9)13/h5-7,11,14H,2-4H2,1H3
- InChI Key： ILVSADRMAGEIET-UHFFFAOYSA-N
- SMILES： C1(C(CCCC)O)=CC(F)=CC=C1F
Computed Properties
- Exact Mass: 200.101
- Monoisotopic Mass: 200.101
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 163
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 20.2A^2
Benzenemethanol, -alpha--butyl-2,5-difluoro- (9CI) Related Literature
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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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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