| CAS Number | 1257092-36-6 |
| Catalog Number | AG000OIL(AGN-PC-0WNNGI) |
| Chemical Name | 1-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid |
| IUPAC Name | 1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid |
| InChI | InChI=1S/C11H8F3NO2/c1-15-8-3-2-7(11(12,13)14)4-6(8)5-9(15)10(16)17/h2-5H,1H3,(H,16,17) |
| InChI Key | BJHNBAXVLXMLIM-UHFFFAOYSA-N |
| MDL Number | MFCD18839099 |
| Molecular Formula | C11H8F3NO2 |
| Molecular Weight | 243.1819 |
| SMILES | CN1C2=C(C=C(C(F)(F)F)C=C2)C=C1C(O)=O |
| Synonyms | 1-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid,
1257092-36-6,
1-Methyl-5-trifluoromethyl-1H-indole-2-carboxylic acid,
SCHEMBL10253563,
KS-000004OE,
MFCD18839099,
ZINC68592159,
AKOS023166130,
MCULE-5392505449,
NE16389,
SB12496,
AS-51363,
CS-0052438,
EN300-77979,
1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid,
Z1295543891,
1H-Indole-2-carboxylic acid, 1-methyl-5-(trifluoromethyl)-,
|
| Complexity | 318 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.185g/mol |
| Monoisotopic Mass | 243.051g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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