| CAS Number | 53086-46-7 |
| Catalog Number | AG01A0X8(AGN-PC-0SEEMV) |
| Chemical Name | 3-(4-Bromophenyl)butanoic acid |
| IUPAC Name | 3-(4-bromophenyl)butanoic acid |
| InChI | InChI=1S/C10H11BrO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13) |
| InChI Key | FBASDSAHBADZFQ-UHFFFAOYSA-N |
| MDL Number | MFCD08282290 |
| Molecular Formula | C10H11BrO2 |
| Molecular Weight | 243.0971 |
| SMILES | CC(C1=CC=C(Br)C=C1)CC(O)=O |
| Synonyms | 3-(4-bromophenyl)butanoic acid,
53086-46-7,
4-Bromo-beta-methylbenzenepropanoic acid,
Benzenepropanoic acid, 4-bromo-beta-methyl-,
AC1O563Y,
SCHEMBL11324400,
FBASDSAHBADZFQ-UHFFFAOYSA-N,
AKOS017558339,
MCULE-2016098947,
NE13812,
Z1463351174,
C10-H11-Br-O2,
CID6452773,
|
| Complexity | 174 |
| 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 | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number