| CAS Number | 1523056-12-3 |
| Catalog Number | AG00J2QR(AGN-PC-0WB637) |
| Chemical Name | 1-(Difluoromethyl)-1H-pyrrole-2-carboxylic acid |
| IUPAC Name | 1-(difluoromethyl)pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C6H5F2NO2/c7-6(8)9-3-1-2-4(9)5(10)11/h1-3,6H,(H,10,11) |
| InChI Key | HXSZUXJGFSJJNV-UHFFFAOYSA-N |
| MDL Number | MFCD26940360 |
| Molecular Formula | C6H5F2NO2 |
| Molecular Weight | 161.1062 |
| SMILES | N1(C=CC=C1C(O)=O)C(F)F |
| Synonyms | 1-(difluoromethyl)-1H-pyrrole-2-carboxylic acid,
1523056-12-3,
ZX-CM010434,
MFCD26940360,
STL412439,
ZINC84888483,
AKOS023531508,
MCULE-1641729885,
AS-55098,
A-6980,
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| Complexity | 163 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 161.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 161.108g/mol |
| Monoisotopic Mass | 161.029g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
Lot Number