| CAS Number | 1016705-48-8 |
| Catalog Number | AG019NA6 |
| Chemical Name | 4-[(5-Bromothiophen-2-yl)methoxy]-3-methoxybenzoic acid |
| IUPAC Name | 4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoic acid |
| InChI | InChI=1S/C13H11BrO4S/c1-17-11-6-8(13(15)16)2-4-10(11)18-7-9-3-5-12(14)19-9/h2-6H,7H2,1H3,(H,15,16) |
| InChI Key | GJPTXIFDAOSQGJ-UHFFFAOYSA-N |
| MDL Number | MFCD09929546 |
| Molecular Formula | C13H11BrO4S |
| Molecular Weight | 343.193 |
| SMILES | COC1=C(OCC2SC(Br)=CC=2)C=CC(C(O)=O)=C1 |
| Synonyms | 4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoic acid,
4-[(5-bromothien-2-yl)methoxy]-3-methoxybenzoic acid,
1016705-48-8,
AC1Q476O,
CTK6J7642,
ZINC19427451,
AKOS000172172,
MCULE-7864619221,
NE20764,
EN300-39797,
|
| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 341.956g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 343.191g/mol |
| Monoisotopic Mass | 341.956g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number