2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate - CAS 23165-49-3
Catalog: |
BB017966 |
Product Name: |
2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate |
CAS: |
23165-49-3 |
Synonyms: |
1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene |
IUPAC Name: | 1-chloro-2-isothiocyanato-4-(trifluoromethyl)benzene |
Description: | 2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate (CAS# 23165-49-3) is a useful research chemical. |
Molecular Weight: | 237.63 |
Molecular Formula: | C8H3ClF3NS |
Canonical SMILES: | C1=CC(=C(C=C1C(F)(F)F)N=C=S)Cl |
InChI: | InChI=1S/C8H3ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H |
InChI Key: | KHTMKXDMVYHDSY-UHFFFAOYSA-N |
Boiling Point: | 127 °C (35 torr) |
Density: | 1.45 g/cm3 |
Appearance: | Solid |
MDL: | MFCD00041055 |
LogP: | 4.09310 |
GHS Hazard Statement: | H314 (97.67%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-107303292-A | Application of the isosulfocyanate compound in preventing and/or treating hyperlipemia | 20160422 |
CN-107303293-A | Application of the isosulfocyanate compound in preventing and/or treating hyperbilirubinemia | 20160422 |
CN-109414424-A | The application of isosulfocyanate compound | 20160422 |
EP-3446689-A1 | Use of isothiocyanate compounds | 20160422 |
US-2019142780-A1 | Use of isothiocyanate compounds | 20160422 |
Complexity: | 250 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 236.9626825 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 236.9626825 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.8 |
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