Cas no 42354-30-3 (Benzene, 1-isocyanato-2,4-bis(trifluoromethyl)-)
42354-30-3 structure
Product Name:Benzene, 1-isocyanato-2,4-bis(trifluoromethyl)-
CAS No:42354-30-3
MF:C9H3F6NO
MW:255.116643190384
CID:3982441
PubChem ID:20243232
Update Time:2025-04-22
Benzene, 1-isocyanato-2,4-bis(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1-isocyanato-2,4-bis(trifluoromethyl)-
- 42354-30-3
- SCHEMBL10905501
- 1-isocyanato-2,4-bis-trifluoromethyl-benzene
- OVTVKBUIKVWCBR-UHFFFAOYSA-N
- 2,4-Bis(trifluoromethyl)phenylisocyanate
-
- Inchi： 1S/C9H3F6NO/c10-8(11,12)5-1-2-7(16-4-17)6(3-5)9(13,14)15/h1-3H
- InChI Key： OVTVKBUIKVWCBR-UHFFFAOYSA-N
- SMILES： C1(N=C=O)=CC=C(C(F)(F)F)C=C1C(F)(F)F
Computed Properties
- Exact Mass: 255.01188269Da
- Monoisotopic Mass: 255.01188269Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 17
- Rotatable Bond Count: 1
- Complexity: 316
- 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: 4.5
- Topological Polar Surface Area: 29.4?2
Benzene, 1-isocyanato-2,4-bis(trifluoromethyl)- Related Literature
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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