3,5-Bis(trifluoromethyl)phenyl isothiocyanate - CAS 23165-29-9
Catalog: |
BB017963 |
Product Name: |
3,5-Bis(trifluoromethyl)phenyl isothiocyanate |
CAS: |
23165-29-9 |
Synonyms: |
1-isothiocyanato-3,5-bis(trifluoromethyl)benzene |
IUPAC Name: | 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene |
Description: | 3,5-Bis(trifluoromethyl)phenyl isothiocyanate (CAS# 23165-29-9) is a useful research chemical. |
Molecular Weight: | 271.18 |
Molecular Formula: | C9H3F6NS |
Canonical SMILES: | C1=C(C=C(C=C1C(F)(F)F)N=C=S)C(F)(F)F |
InChI: | InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H |
InChI Key: | FXOSSGVJGGNASE-UHFFFAOYSA-N |
Boiling Point: | 227.5 °C at 760 mmHg |
Melting Point: | 160 °C |
Purity: | 95 % |
Density: | 1.42 g/cm3 |
Appearance: | Colorless to yellow liquid |
MDL: | MFCD00040838 |
LogP: | 4.45850 |
GHS Hazard Statement: | H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
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CN-111704620-A | High-optical-purity [3, 2' ] -pyrrolidine chiral spiro-oxoindole skeleton compound, and preparation method and application thereof | 20200724 |
CN-111704714-A | Benzo five-membered and six-membered ring (thio) urea catalyst and application thereof in ring-opening polymerization | 20200701 |
CN-113262218-A | Application of isothiocyanate compounds | 20200214 |
CN-113181160-A | Application of isothiocyanate compounds | 20200114 |
PMID | Publication Date | Title | Journal |
20041682 | 20100316 | Self-assembled monolayers of aromatic omega-aminothiols on gold: surface chemistry and reactivity | Langmuir : the ACS journal of surfaces and colloids |
19890629 | 20100101 | Determination of accessible amino groups on surfaces by chemical derivatization with 3,5-bis(trifluoromethyl)phenyl isothiocyanate and XPS/NEXAFS analysis | Analytical and bioanalytical chemistry |
21202345 | 20080416 | 1-[3,5-Bis(trifluoro-meth-yl)phen-yl]-3-(2-pyrid-yl)thio-urea | Acta crystallographica. Section E, Structure reports online |
17868454 | 20070914 | The first organocatalytic carbonyl-ene reaction: isomerisation-free C-C bond formations catalysed by H-bonding thio-ureas | Beilstein journal of organic chemistry |
Complexity: | 294 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 270.98903925 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 270.98903925 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.7 |
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