3,4,5-Trimethoxyphenyl isocyanate - CAS 1016-19-9

Catalog:	BB000570
Product Name:	3,4,5-Trimethoxyphenyl isocyanate
CAS:	1016-19-9
Synonyms:	5-isocyanato-1,2,3-trimethoxybenzene

Technical Data

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Computed Properties

IUPAC Name:	5-isocyanato-1,2,3-trimethoxybenzene
Description:	3,4,5-Trimethoxyphenyl isocyanate (CAS# 1016-19-9) is a useful research chemical.
Molecular Weight:	209.20
Molecular Formula:	C10H11NO4
Canonical SMILES:	COC1=CC(=CC(=C1OC)OC)N=C=O
InChI:	InChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
InChI Key:	MJJXWPHZDBIHIM-UHFFFAOYSA-N
Boiling Point:	102-110 °C / 0.4 mmHg
Melting Point:	42-45 °C
Purity:	95 %
Density:	1.13 g/cm³
Appearance:	Solid
MDL:	MFCD00013861
LogP:	1.67970

Publication Number	Title	Priority Date
CN-110003132-A	A kind of thiazoles IDO inhibitor and preparation method thereof	20190311
TW-202003448-A	Adducts of amine catalysts for producing isocyanurate polymers	20180413
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

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Related Functional Groups

Nitrogen Compounds

[32894-07-8]
Benzyl thioacetimidate hydrochloride
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[55877-31-1]
1-Benzofuran-3-carbonitrile
[618-40-6]
1-Methyl-1-phenylhydrazine

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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

Complexity:	226
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.06880783
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	209.06880783
Rotatable Bond Count:	4
Topological Polar Surface Area:	57.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6