4-Methyl-2-nitrophenyl isocyanate - CAS 57910-98-2
Catalog: |
BB029863 |
Product Name: |
4-Methyl-2-nitrophenyl isocyanate |
CAS: |
57910-98-2 |
Synonyms: |
1-isocyanato-4-methyl-2-nitrobenzene |
IUPAC Name: | 1-isocyanato-4-methyl-2-nitrobenzene |
Description: | 4-Methyl-2-nitrophenyl isocyanate (CAS# 57910-98-2) is a useful research chemical. |
Molecular Weight: | 178.14 |
Molecular Formula: | C8H6N2O3 |
Canonical SMILES: | CC1=CC(=C(C=C1)N=C=O)[N+](=O)[O-] |
InChI: | InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3 |
InChI Key: | RTXDHIPQKZLDJD-UHFFFAOYSA-N |
Boiling Point: | 303 ℃ at 760 mmHg |
Density: | 1.27 g/cm3 |
Appearance: | Solid |
MDL: | MFCD00014705 |
LogP: | 2.39370 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021004842-A1 | Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife | 20190708 |
WO-2019197638-A1 | Adducts of amine catalysts for producing isocyanurate polymers | 20180413 |
CN-112020525-A | Adducts of amine catalysts for making isocyanurate polymers | 20180413 |
EP-3774961-A1 | Adducts of amine catalysts for producing isocyanurate polymers | 20180413 |
US-2021238341-A1 | Adducts of amine catalysts for producing isocyanurate polymers | 20180413 |
PMID | Publication Date | Title | Journal |
22617217 | 20120901 | Vibration and DFT analysis of 2-methyl-3-nitrophenyl isocyanate and 4-methyl-2-nitrophenyl isocyanate | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
Complexity: | 242 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 178.03784206 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 178.03784206 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 75.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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