AG0007G5

102422-55-9 | 4-(Trifluoromethyl)benzyl isocyanate

AG0007G5

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CAS Number	102422-55-9
Catalog Number	AG0007G5(AGN-PC-03O8YC)
Chemical Name	4-(Trifluoromethyl)benzyl isocyanate
IUPAC Name	1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
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
MDL Number	MFCD07779315
Molecular Formula	C9H6F3NO
Molecular Weight	201.1452
SMILES	FC(C1=CC=C(C=C1)CN=C=O)(F)F
Synonyms	4-(Trifluoromethyl)benzyl isocyanate, 102422-55-9, 4-Trifluoromethylbenzylisocyanate, 1-(isocyanatomethyl)-4-(trifluoromethyl)benzene, Benzene, 1-(isocyanatomethyl)-4-(trifluoromethyl)-, Benzene,1-(isocyanatomethyl)-4-(trifluoromethyl)-, PubChem19830, ACMC-20e60r, SCHEMBL1648872, CTK4A1034, DTXSID50624952, MBBQXHDBRSSIKS-UHFFFAOYSA-N, 4-(Trifluoromethyl)benzylisocyanate, KS-00000YQ2, BBL100747, GEO-02377, MFCD07779315, SBB092729, STL554541, ZINC36047158, [4-(trifiuoromethyl)benzyl]isocyanate, [4-(trifluoromethyl)benzyl]isocyanate, AKOS005255206, [4-(trifluoromethyl) benzyl]isocyanate, AM82898, AS04126, AS04392, CM13789, RP04303, AS-33231, CJ-18861, [4-(trifluoromethyl)phenyl]methanisocyanate, AB0039376, RT-009321, FT-0082226, FT-0602105, Y6831, K-0304, W-200069, I14-37688, C9H6F3NO,

Complexity	225
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	201.04g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	201.148g/mol
Monoisotopic Mass	201.04g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	29.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P301+P312+P330
Signal Words	warning
UN Code

Certificate of Analysis

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