4-Bromo-2-chloro-6-methylphenyl isocyanate - CAS 77159-77-4

Catalog:	BB035844
Product Name:	4-Bromo-2-chloro-6-methylphenyl isocyanate
CAS:	77159-77-4
Synonyms:	5-bromo-1-chloro-2-isocyanato-3-methylbenzene

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-1-chloro-2-isocyanato-3-methylbenzene
Description:	4-Bromo-2-chloro-6-methylphenyl isocyanate (CAS# 77159-77-4) is a useful research chemical compound.
Molecular Weight:	246.49
Molecular Formula:	C8H5BrClNO
Canonical SMILES:	CC1=CC(=CC(=C1N=C=O)Cl)Br
InChI:	InChI=1S/C8H5BrClNO/c1-5-2-6(9)3-7(10)8(5)11-4-12/h2-3H,1H3
InChI Key:	MBFMISAQCUPLSD-UHFFFAOYSA-N
LogP:	3.37820

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]
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[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[55877-31-1]
1-Benzofuran-3-carbonitrile
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[2241982-86-3]
3-(Phenyl-2-D)propanenitrile-2,2-D2

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	244.9243
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	244.9243
Rotatable Bond Count:	1
Topological Polar Surface Area:	29.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.4