| CAS Number | 829-57-2 |
| Catalog Number | AG01AF6D(AGN-PC-0WOJFL) |
| Chemical Name | 3-(2-Bromo-4-methylphenyl)propanoic acid |
| IUPAC Name | 3-(2-bromo-4-methylphenyl)propanoic acid |
| InChI | InChI=1S/C10H11BrO2/c1-7-2-3-8(9(11)6-7)4-5-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13) |
| InChI Key | YOZNOKVYPIBZHS-UHFFFAOYSA-N |
| MDL Number | MFCD09999372 |
| Molecular Formula | C10H11BrO2 |
| Molecular Weight | 243.0971 |
| SMILES | BrC1=C(C=CC(=C1)C)CCC(=O)O |
| Synonyms | 3-(2-BROMO-4-METHYLPHENYL)PROPANOIC ACID,
829-57-2,
SCHEMBL13967755,
ZINC36205458,
AKOS022278984,
MCULE-6766787776,
NE36238,
SC-42391,
3-(2'-Bromo-4'-methylphenyl)propionic acid,
FT-0728640,
Z1742055018,
3-(2-Brom-4-methyl-phenyl)-propionsaeure,
|
| Complexity | 182 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.994g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.1g/mol |
| Monoisotopic Mass | 241.994g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number