AG003J2O

691877-03-9 | 3-Bromo-5-cyanobenzotrifluoride

AG003J2O

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CAS Number	691877-03-9
Catalog Number	AG003J2O(AGN-PC-00CA8T)
Chemical Name	3-Bromo-5-cyanobenzotrifluoride
IUPAC Name	3-bromo-5-(trifluoromethyl)benzonitrile
InChI	InChI=1S/C8H3BrF3N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H
InChI Key	KZFVJLGAVFCPAZ-UHFFFAOYSA-N
MDL Number	MFCD09800708
Molecular Formula	C8H3BrF3N
Molecular Weight	250.0153
SMILES	FC(F)(F)C1=CC(=CC(Br)=C1)C#N
Synonyms	3-bromo-5-(trifluoromethyl)benzonitrile, 691877-03-9, 3-Bromo-5-cyanobenzotrifluoride, Benzonitrile, 3-bromo-5-(trifluoromethyl)-, 5-bromo-3-(trifluoromethyl)benzenecarbonitrile, AK-61909, PubChem13037, SCHEMBL504781, CTK7C7072, DTXSID10469144, KZFVJLGAVFCPAZ-UHFFFAOYSA-N, ACN-S004637, ZX-AP003465, ANW-58810, DT1970, MFCD09800708, PC5486, SBB055285, ZINC16159345, AKOS005255277, AM62555, FCH1393387, MCULE-1639038916, QC-7719, TF10115, TRA0045109, VZ26457, 5-(trifluoromethyl)-3-bromo benzonitrile, AJ-68660, AS-19883, BBV-40269494, BC003714, CJ-15459, SY018437, AB0042888, AX8085173, RT-002343, 3-bromo-5-cyanobenzotrifluoride, AldrichCPR, A1777, CS-0041447, FT-0654451, ST24041892, ST50949924, Z0783, EN300-126351, Q-8479, MFCD09800708 (97+%), I01-2441, C8H3BrF3N, CID11593995, 1379365-19-1,

Complexity	229
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	248.94g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	250.018g/mol
Monoisotopic Mass	248.94g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	23.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number