4-(Trifluoromethyl)benzyl Isocyanate - CAS 102422-55-9

Catalog:	BB000858
Product Name:	4-(Trifluoromethyl)benzyl Isocyanate
CAS:	102422-55-9
Synonyms:	1-(isocyanatomethyl)-4-(trifluoromethyl)benzene; 1-(isocyanatomethyl)-4-(trifluoromethyl)benzene

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Computed Properties

IUPAC Name:	1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
Description:	4-(Trifluoromethyl)benzyl Isocyanate (CAS# 102422-55-9) is a useful research chemical.
Molecular Weight:	201.15
Molecular Formula:	C9H6F3NO
Canonical SMILES:	C1=CC(=CC=C1CN=C=O)C(F)(F)F
InChI:	InChI=1S/C9H6F3NO/c10-9(11,12)8-3-1-7(2-4-8)5-13-6-14/h1-4H,5H2
InChI Key:	MBBQXHDBRSSIKS-UHFFFAOYSA-N
Boiling Point:	211.707 ℃ at 760 mmHg
Density:	1.219 g/cm³
Storage:	Inert atmosphere, Store in freezer, under -20 ℃
MDL:	MFCD07779315
LogP:	2.54120

Publication Number	Title	Priority Date
CN-111057002-A	Synthetic method of 2-aminoquinolone compound	20191223
CN-111057002-B	Synthetic method of 2-aminoquinolone compound	20191223
WO-2021069705-A1	Isoindolinone compounds	20191009
CN-110591551-A	Preparation method of high-strength high-wear-resistance non-stick pan coating	20190820
WO-2021004842-A1	Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife	20190708

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Related Functional Groups

Nitrogen Compounds

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[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[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
[2241982-86-3]
3-(Phenyl-2-D)propanenitrile-2,2-D2
[1328640-88-5]
5-((2,2-Difluoroethoxy)methyl)-1-methyl-3-nitro-1H-pyrazole

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GHS Hazard Statement:	H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P285, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P311, P312, P321, P322, P330, P332+P313, P342+P311, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	225
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	201.04014830
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	201.04014830
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5