3-Phenylpropyl isocyanate - CAS 68664-23-3

Catalog:	BB033607
Product Name:	3-Phenylpropyl isocyanate
CAS:	68664-23-3
Synonyms:	3-isocyanatopropylbenzene

Technical Data

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Computed Properties

IUPAC Name:	3-isocyanatopropylbenzene
Description:	3-Phenylpropyl isocyanate (CAS# 68664-23-3) is a useful research chemical.
Molecular Weight:	161.20
Molecular Formula:	C10H11NO
Canonical SMILES:	C1=CC=C(C=C1)CCCN=C=O
InChI:	InChI=1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChI Key:	WPABAKMRZCBXTO-UHFFFAOYSA-N
Boiling Point:	238-239 ℃ (lit.)
Density:	1.041 g/mL at 25℃(lit.)
MDL:	MFCD04039909
LogP:	1.95500

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-2021055627-A1	Substituted n-heterocyclic carboxamides as acid ceramidase inhibitors and their use as medicaments	20190917
WO-2021055630-A1	Substituted, saturated and unsaturated n-heterocyclic carboxamides and related compounds for their use in the treatment of medical disorders	20190917
WO-2021033504-A1	Method for producing carbonyl compound and flow reaction system used for production of carbonyl compound	20190822

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[618-40-6]
1-Methyl-1-phenylhydrazine
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]; 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, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.084063974
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	161.084063974
Rotatable Bond Count:	4
Topological Polar Surface Area:	29.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3