| CAS Number | 627531-40-2 |
| Catalog Number | AG00IB2Z(AGN-PC-03HYIW) |
| Chemical Name | 2-Methoxy-3-nitrobenzotrifluoride |
| IUPAC Name | 2-methoxy-1-nitro-3-(trifluoromethyl)benzene |
| InChI | InChI=1S/C8H6F3NO3/c1-15-7-5(8(9,10)11)3-2-4-6(7)12(13)14/h2-4H,1H3 |
| InChI Key | UZQBIPDAXBSVOV-UHFFFAOYSA-N |
| MDL Number | MFCD08532488 |
| Molecular Formula | C8H6F3NO3 |
| Molecular Weight | 221.1333 |
| SMILES | FC(F)(F)C1C=CC=C([N+](=O)[O-])C=1OC |
| Synonyms | 2-methoxy-1-nitro-3-(trifluoromethyl)benzene,
627531-40-2,
2-Methoxy-3-nitrobenzotrifluoride,
6-methoxy-5-nitrobenzotrifluoride,
2-Nitro-6-(trifluoromethyl)anisole,
SCHEMBL1549472,
DTXSID50620338,
UZQBIPDAXBSVOV-UHFFFAOYSA-N,
ZX-AP002284,
KM0654,
MFCD08532488,
PC5267,
SBB096095,
ZINC16159328,
2-Methoxy-3-(trifluoromethyl)nitrobenzene,
AJ-68651,
PS-10459,
AX8250924,
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| Complexity | 238 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.135g/mol |
| Monoisotopic Mass | 221.03g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number