| CAS Number | 66735-00-0 |
| Catalog Number | AG01A2QW(AGN-PC-0TLU16) |
| Chemical Name | 3-(3-Chlorophenyl)-2-methylpropanoic acid |
| IUPAC Name | 3-(3-chlorophenyl)-2-methylpropanoic acid |
| InChI | InChI=1S/C10H11ClO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13) |
| InChI Key | KSPGRSKQMCBYNX-UHFFFAOYSA-N |
| MDL Number | MFCD08445716 |
| Molecular Formula | C10H11ClO2 |
| Molecular Weight | 198.6461 |
| SMILES | ClC=1C=C(C=CC1)CC(C(=O)O)C |
| Synonyms | 3-(3-Chloro-phenyl)-2-methyl-propionic acid,
3-(3-chlorophenyl)-2-methylpropanoic acid,
66735-00-0,
CTK7I4469,
AKOS000345404,
AKOS016050913,
MCULE-6477232957,
NE39336,
TR-045624,
BB 0262332,
|
| Complexity | 182 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.045g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.646g/mol |
| Monoisotopic Mass | 198.045g/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