| CAS Number | 107946-72-5 |
| Catalog Number | AG008VI7(AGN-PC-0JYJR4) |
| Chemical Name | 4-chloro-3-(1H-pyrrol-1-yl)benzoic acid |
| IUPAC Name | 4-chloro-3-pyrrol-1-ylbenzoic acid |
| InChI | InChI=1S/C11H8ClNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-7H,(H,14,15) |
| InChI Key | RKHQUTCHCRFSRB-UHFFFAOYSA-N |
| MDL Number | MFCD04363490 |
| Molecular Formula | C11H8ClNO2 |
| Molecular Weight | 221.6397 |
| SMILES | N1(C=CC=C1)C1C(Cl)=CC=C(C(O)=O)C=1 |
| Synonyms | 4-chloro-3-(1H-pyrrol-1-yl)benzoic acid,
107946-72-5,
AC1LIKXO,
SCHEMBL8190895,
DTXSID70359294,
RKHQUTCHCRFSRB-UHFFFAOYSA-N,
ZINC563780,
4-chloro-3-pyrrol-1-ylbenzoic acid,
BBL011950,
MFCD04363490,
STK195769,
AKOS000104156,
MCULE-8327519291,
AJ-23503,
Y-1310,
4-Chloro-3-(1H-pyrrol-1-yl)benzoic acid AldrichCPR,
4-Chloro-3-(1H-pyrrol-1-yl)benzoic acid, AldrichCPR,
CID957067,
4-chloro-3-pyrrol-1-yl-benzoic Acid,
|
| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.024g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.64g/mol |
| Monoisotopic Mass | 221.024g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number