| CAS Number | 1261675-06-2 |
| Catalog Number | AG000RYK(AGN-PC-0WAJIN) |
| Chemical Name | 3-(4-Bromo-2-methoxyphenyl)propanoic acid |
| IUPAC Name | 3-(4-bromo-2-methoxyphenyl)propanoic acid |
| InChI | InChI=1S/C10H11BrO3/c1-14-9-6-8(11)4-2-7(9)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13) |
| InChI Key | BPPNXHOUQPFBCW-UHFFFAOYSA-N |
| MDL Number | MFCD18391952 |
| Molecular Formula | C10H11BrO3 |
| Molecular Weight | 259.0965 |
| SMILES | COc1cc(Br)ccc1CCC(=O)O |
| Synonyms | 3-(4-bromo-2-methoxyphenyl)propanoic acid,
1261675-06-2,
SCHEMBL20562481,
MFCD18391952,
ZINC95348036,
AKOS022936348,
MCULE-6135802905,
NE47748,
Benzenepropanoic acid, 4-bromo-2-methoxy-,
3-(4'-Bromo-2'-methoxyphenyl)propionic acid,
3-(4-Bromo-2-methoxy-phenyl)-propionic acid,
Z1642389886,
3-(4-bromo-2-methoxyphenyl)propanoicacid,
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| Complexity | 196 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.989g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.099g/mol |
| Monoisotopic Mass | 257.989g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number