AG001A3C

139057-86-6 | Benzene, 1-fluoro-4-isocyanato-2-(trifluoromethyl)-

AG001A3C

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CAS Number	139057-86-6
Catalog Number	AG001A3C(AGN-PC-0KK60X)
Chemical Name	Benzene, 1-fluoro-4-isocyanato-2-(trifluoromethyl)-
IUPAC Name	1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
InChI	InChI=1S/C8H3F4NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChI Key	OPPYFFRLKJUEOS-UHFFFAOYSA-N
MDL Number	MFCD00673072
Molecular Formula	C8H3F4NO
Molecular Weight	205.1091
SMILES	FC(C1=CC(N=C=O)=CC=C1F)(F)F
Synonyms	4-Fluoro-3-(trifluoromethyl)phenyl isocyanate, 139057-86-6, 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene, 4-Fluoro-3-(trifluoromethyl)phenylisocyanate, Benzene, 1-fluoro-4-isocyanato-2-(trifluoromethyl)-, AC1MBYRB, ACMC-1CE3N, Intermediates-ZCF02068, AC1Q4MC6, SCHEMBL60206, CTK4C1509, DTXSID00369881, OPPYFFRLKJUEOS-UHFFFAOYSA-N, ZINC2568131, GEO-01433, MFCD00673072, SBB006632, AKOS009157467, VZ29020, 3-trifluoromethyl4-fluoro-phenylisocyanate, 4-fluoro-3-trifluoromethylphenyl isocyanate, DB-008398, RT-009672, 4-fluoro-3-(trifluoromethyl)benzenisocyanate, 4-fluoro-3-(trifluoromethyl)phenyl isocynate, 4-fluoro-3-trifluoromethyl-phenyl-isocyanate, FT-0643302, 1-fluoro-4-isocyanato-2-trifluoromethylbenzene, A807472, 1-fluoranyl-4-isocyanato-2-(trifluoromethyl)benzene, 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate, 97%, Benzene,1-fluoro-4-isocyanato-2-(trifluoromethyl)-, W-200112, I14-50613, ZINC02568131, 2-Fluoro-5-isocyanatobenzotrifluoride, CID2733383, 4-Methyl-3-(trifluoromethyl)phenyl isocyanate, 4-Fluoro-3-trifluoromethylphenyl isocyanate, 97% - 2G 2g, Benzene, 1-fluoro-4-isocyanato-2-(trifluoromethyl)- (9CI),

Complexity	246
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	205.015g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	205.112g/mol
Monoisotopic Mass	205.015g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	29.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8(6.1)
Hazard statements	H302-H312-H315-H319-H332-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338
UN Code	UN 2922

Certificate of Analysis

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