| CAS Number | 756870-02-7 |
| Catalog Number | AG019U5F(AGN-PC-0U7W2T) |
| Chemical Name | 2-[(3-Bromophenyl)methyl]-4-methylpentanoic acid |
| IUPAC Name | 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid |
| InChI | InChI=1S/C13H17BrO2/c1-9(2)6-11(13(15)16)7-10-4-3-5-12(14)8-10/h3-5,8-9,11H,6-7H2,1-2H3,(H,15,16) |
| InChI Key | ITEGDFSRLXAEGQ-UHFFFAOYSA-N |
| MDL Number | MFCD12152857 |
| Molecular Formula | C13H17BrO2 |
| Molecular Weight | 285.1769 |
| SMILES | CC(CC(C(O)=O)CC1=CC(Br)=CC=C1)C |
| Synonyms | 2-[(3-bromophenyl)methyl]-4-methylpentanoic acid,
756870-02-7,
CHEMBL3464741,
AKOS010010211,
MCULE-2078655022,
NE27207,
Z1342208369,
|
| Complexity | 228 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.181g/mol |
| Monoisotopic Mass | 284.041g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number