| CAS Number | 1147548-74-0 |
| Catalog Number | AG000F64(AGN-PC-0IAZQN) |
| Chemical Name | 3-(4-Bromo-3-methylphenyl)propanoic acid |
| IUPAC Name | 3-(4-bromo-3-methylphenyl)propanoic acid |
| InChI | InChI=1S/C10H11BrO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13) |
| InChI Key | ZUKLUVVKWMUNQR-UHFFFAOYSA-N |
| MDL Number | MFCD14539086 |
| Molecular Formula | C10H11BrO2 |
| Molecular Weight | 243.0971 |
| SMILES | CC1=C(Br)C=CC(CCC(O)=O)=C1 |
| Synonyms | 3-(4-bromo-3-methylphenyl)propanoic acid,
1147548-74-0,
SCHEMBL4814385,
MFCD14539086,
ZINC36205464,
AKOS022278986,
MCULE-9232565026,
NE31668,
(4-Bromo-3-methyl-phenyl)-acetic acid,
Benzenepropanoic acid, 4-bromo-3-methyl-,
3-(4'-Bromo-3'-methylphenyl)propionic acid,
Z1359429586,
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| 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
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Certificate of Analysis
Lot Number