| CAS Number | 66192-00-5 |
| Catalog Number | AG019ZMF(AGN-PC-0TJRKK) |
| Chemical Name | 2-[(2-bromophenyl)methyl]butanoic acid |
| IUPAC Name | 2-[(2-bromophenyl)methyl]butanoic acid |
| InChI | InChI=1S/C11H13BrO2/c1-2-8(11(13)14)7-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3,(H,13,14) |
| InChI Key | OVAGFYDXXAKLHT-UHFFFAOYSA-N |
| MDL Number | MFCD12152877 |
| Molecular Formula | C11H13BrO2 |
| Molecular Weight | 257.1237 |
| SMILES | CCC(C(O)=O)CC1=C(Br)C=CC=C1 |
| Synonyms | 2-[(2-bromophenyl)methyl]butanoic acid,
66192-00-5,
SCHEMBL1511311,
AKOS005217877,
MCULE-7784179597,
NE26303,
Z1413780481,
|
| Complexity | 194 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.127g/mol |
| Monoisotopic Mass | 256.01g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number