4-Bromo-2,6-dimethylphenyl isocyanate - CAS 77159-76-3

Catalog:	BB035843
Product Name:	4-Bromo-2,6-dimethylphenyl isocyanate
CAS:	77159-76-3
Synonyms:	5-bromo-2-isocyanato-1,3-dimethylbenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-bromo-2-isocyanato-1,3-dimethylbenzene
Description:	4-Bromo-2,6-dimethylphenyl isocyanate (CAS# 77159-76-3) is an organic synthesis building block and a pharmaceutical intermediate.
Molecular Weight:	226.07
Molecular Formula:	C9H8BrNO
Canonical SMILES:	CC1=CC(=CC(=C1N=C=O)C)Br
InChI:	InChI=1S/C9H8BrNO/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
InChI Key:	XGBDVSJAHTYSBK-UHFFFAOYSA-N
Boiling Point:	280.5 °C at 760 mmHg
Density:	1.39 g/cm³
Appearance:	Solid
MDL:	MFCD00037040
LogP:	3.03320

Publication Number	Title	Priority Date
WO-2021004842-A1	Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife	20190708
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

[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[13021-14-2]
2,4,6-Trimethyl-N-methylaniline

GHS Hazard Statement:	H302 (90.48%): 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:	189
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.97893
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	224.97893
Rotatable Bond Count:	1
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1