| CAS Number | 154187-50-5 |
| Catalog Number | AG00AE16(AGN-PC-00FZ3D) |
| Chemical Name | methyl 2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate |
| IUPAC Name | methyl 2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate |
| InChI | InChI=1S/C11H9F3N2O3/c1-18-8-5-6(3-4-7(8)9(17)19-2)10(15-16-10)11(12,13)14/h3-5H,1-2H3 |
| InChI Key | IPQMAVSSCOHEMO-UHFFFAOYSA-N |
| MDL Number | MFCD07369490 |
| Molecular Formula | C11H9F3N2O3 |
| Molecular Weight | 274.1960 |
| SMILES | COC(C1=C(OC)C=C(C2(C(F)(F)F)N=N2)C=C1)=O |
| Synonyms | 154187-50-5,
2-METHOXY-4-[3-(TRIFLUOROMETHYL)-3H-DIAZIRIN-3-YL]BENZOIC ACID, METHYL ESTER,
CTK4C8145,
DTXSID90434618,
ZINC22062387,
RT-007874,
FT-0671381,
J-009078,
Methyl 2-methoxy-4-[3-(trifluoromethyl)-3H-diaziren-3-yl]benzoate,
2-Methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic acid hydrochloride methyl ester,
Benzoic acid,2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, methyl ester,
IPQMAVSSCOHEMO-UHFFFAOYSA-N,
CID10038978,
Methyl 2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate,
Benzoic acid, 2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, methyl ester,
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| Complexity | 391 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.199g/mol |
| Monoisotopic Mass | 274.057g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 60.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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