4-(Chloromethyl)phenyl isocyanate - CAS 29173-65-7

Catalog:	BB020116
Product Name:	4-(Chloromethyl)phenyl isocyanate
CAS:	29173-65-7
Synonyms:	1-(chloromethyl)-4-isocyanatobenzene

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Computed Properties

IUPAC Name:	1-(chloromethyl)-4-isocyanatobenzene
Description:	4-(Chloromethyl)phenyl isocyanate (CAS# 29173-65-7 ) is a useful research chemical.
Molecular Weight:	167.59
Molecular Formula:	C8H6ClNO
Canonical SMILES:	C1=CC(=CC=C1CCl)N=C=O
InChI:	InChI=1S/C8H6ClNO/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H,5H2
InChI Key:	OBYMZHLTKVXPQF-UHFFFAOYSA-N
Boiling Point:	115-117 ℃ / 10 mmHg
Melting Point:	32-33 ℃(lit.)
Purity:	95 %
Density:	1.216 g/mL at 25 ℃(lit.)
Appearance:	Yellow solid
MDL:	MFCD00134403
LogP:	2.39270

Publication Number	Title	Priority Date
US-2021174983-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
WO-2021112933-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
WO-2021004842-A1	Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife	20190708
WO-2020163092-A1	Phenyl isocyanate conversion process	20190207
CN-111518005-A	Intermediate compound and preparation method and application thereof	20190201

PMID	Publication Date	Title	Journal
16199022	20051212	Anomeric O-acylation of Kdo using alkyl and aryl isocyanates	Carbohydrate research

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Related Functional Groups

Nitrogen Compounds

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[333311-69-6]
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[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[55877-31-1]
1-Benzofuran-3-carbonitrile
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile

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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:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.0137915
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	167.0137915
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1