| CAS Number | 1247666-07-4 |
| Catalog Number | AG01AATM |
| Chemical Name | 2-methyl-4-(1H-pyrrol-1-yl)benzoic acid |
| IUPAC Name | 2-methyl-4-pyrrol-1-ylbenzoic acid |
| InChI | InChI=1S/C12H11NO2/c1-9-8-10(13-6-2-3-7-13)4-5-11(9)12(14)15/h2-8H,1H3,(H,14,15) |
| InChI Key | RAECIJDHJSGACW-UHFFFAOYSA-N |
| MDL Number | MFCD16117821 |
| Molecular Formula | C12H11NO2 |
| Molecular Weight | 201.2212 |
| SMILES | CC1=C(C(O)=O)C=CC(N2C=CC=C2)=C1 |
| Synonyms | 2-methyl-4-(1H-pyrrol-1-yl)benzoic acid,
1247666-07-4,
AC1Q2EJR,
ZINC44750423,
AKOS011099174,
MCULE-6770671906,
NE51906,
EN300-69532,
Z1259273133,
|
| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.225g/mol |
| Monoisotopic Mass | 201.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number