| CAS Number | 1559064-14-0 |
| Catalog Number | AG00J2Q7(AGN-PC-0WB63K) |
| Chemical Name | 1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carboxylic acid |
| IUPAC Name | 1-(difluoromethyl)-5-methylpyrrole-2-carboxylic acid |
| InChI | InChI=1S/C7H7F2NO2/c1-4-2-3-5(6(11)12)10(4)7(8)9/h2-3,7H,1H3,(H,11,12) |
| InChI Key | QZXIKIOBIKQPGD-UHFFFAOYSA-N |
| MDL Number | MFCD26940358 |
| Molecular Formula | C7H7F2NO2 |
| Molecular Weight | 175.1328 |
| SMILES | N1(C(F)F)C(C)=CC=C1C(O)=O |
| Synonyms | 1-(difluoromethyl)-5-methyl-1H-pyrrole-2-carboxylic acid,
1559064-14-0,
ZX-CM010391,
MFCD26940358,
STL412433,
ZINC95496190,
AKOS025255442,
FCH2487422,
MCULE-7839333248,
A-6936,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 175.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 175.135g/mol |
| Monoisotopic Mass | 175.044g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number