| CAS Number | 914635-52-2 |
| Catalog Number | AG00H08L(AGN-PC-0WAOPQ) |
| Chemical Name | 3-Bromo-5-(trifluoromethoxy)benzonitrile |
| IUPAC Name | 3-bromo-5-(trifluoromethoxy)benzonitrile |
| InChI | InChI=1S/C8H3BrF3NO/c9-6-1-5(4-13)2-7(3-6)14-8(10,11)12/h1-3H |
| InChI Key | PQPKERBGCBHRJO-UHFFFAOYSA-N |
| MDL Number | MFCD08458074 |
| Molecular Formula | C8H3BrF3NO |
| Molecular Weight | 266.0147 |
| SMILES | O(C(F)(F)F)c1cc(C#N)cc(c1)Br |
| Synonyms | 3-Bromo-5-(trifluoromethoxy)benzonitrile,
914635-52-2,
MFCD08458074,
CTK7C7156,
DTXSID40660162,
ZX-AP008928,
PC2609,
SBB102977,
ZINC39566093,
AKOS005258896,
FCH1325626,
MCULE-7325605026,
AS-46448,
AJ-100374,
AX8257987,
FT-0687060,
5-bromo-3-(trifluoromethoxy)benzenecarbonitrile,
3-Bromo-5-cyano-alpha,alpha,alpha-trifluoroanisole,
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| Complexity | 247 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.935g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 266.017g/mol |
| Monoisotopic Mass | 264.935g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number