2-Methoxy-4-nitrophenyl isothiocyanate - CAS 190774-55-1
Catalog: |
BB014748 |
Product Name: |
2-Methoxy-4-nitrophenyl isothiocyanate |
CAS: |
190774-55-1 |
Synonyms: |
1-isothiocyanato-2-methoxy-4-nitrobenzene |
IUPAC Name: | 1-isothiocyanato-2-methoxy-4-nitrobenzene |
Description: | 2-Methoxy-4-nitrophenyl isothiocyanate (CAS# 190774-55-1) is a useful research chemical. |
Molecular Weight: | 210.21 |
Molecular Formula: | C8H6N2O3S |
Canonical SMILES: | COC1=C(C=CC(=C1)[N+](=O)[O-])N=C=S |
InChI: | InChI=1S/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3 |
InChI Key: | NXWXXLFRMVILJN-UHFFFAOYSA-N |
Boiling Point: | 391.4 ℃ at 760 mmHg |
Melting Point: | 106-109 ℃ (lit.) |
Purity: | 95 % |
Density: | 1.33 g/cm3 |
MDL: | MFCD00041379 |
LogP: | 2.86090 |
GHS Hazard Statement: | H302 (11.63%): 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 |
EP-3446689-A1 | Use of isothiocyanate compounds | 20160422 |
US-2019142780-A1 | Use of isothiocyanate compounds | 20160422 |
KR-101770310-B1 | 2-(phenylamino)benzo[d]oxazol-5-ol derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating inflammatory diseases containing the same as an active ingredient | 20150824 |
KR-20170024522-A | 2-(phenylamino)benzo[d]oxazol-5-ol derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating inflammatory diseases containing the same as an active ingredient | 20150824 |
WO-2016054475-A1 | Compositions and methods for treating autism spectrum disorders | 20141003 |
Complexity: | 260 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 210.00991323 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 210.00991323 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 99.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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