| CAS Number | 1261782-84-6 |
| Catalog Number | AG000S0C(AGN-PC-09O1SA) |
| Chemical Name | 5-Nitro-3-(4-trifluoromethoxyphenyl)benzoic acid |
| IUPAC Name | 3-nitro-5-[4-(trifluoromethoxy)phenyl]benzoic acid |
| InChI | InChI=1S/C14H8F3NO5/c15-14(16,17)23-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(6-9)18(21)22/h1-7H,(H,19,20) |
| InChI Key | ZMLDVKJABWTHCE-UHFFFAOYSA-N |
| MDL Number | MFCD18322454 |
| Molecular Formula | C14H8F3NO5 |
| Molecular Weight | 327.2122 |
| SMILES | OC(=O)c1cc(cc(c1)[N+](=O)[O-])c1ccc(cc1)OC(F)(F)F |
| Synonyms | 5-NITRO-3-(4-TRIFLUOROMETHOXYPHENYL)BENZOIC ACID,
1261782-84-6,
ACMC-209b2d,
C14H8F3NO5,
CTK8A9641,
DTXSID50691806,
ANW-18611,
MFCD18322454,
ZINC85476724,
TC-107356,
Z9073,
B-6806,
5-Nitro-4'-(trifluoromethoxy)biphenyl-3-carboxylic acid,
[1,1'-Biphenyl]-3-carboxylic acid, 5-nitro-4'-(trifluoromethoxy)-,
5-Nitro-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid,
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| Complexity | 443 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 327.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 327.215g/mol |
| Monoisotopic Mass | 327.035g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number