| CAS Number | 208165-96-2 |
| Catalog Number | AG00BJSR(AGN-PC-0WAP37) |
| Chemical Name | 2-Chloro-4-fluoro-5-methyl-benzoic acid |
| IUPAC Name | 2-chloro-4-fluoro-5-methylbenzoic acid |
| InChI | InChI=1S/C8H6ClFO2/c1-4-2-5(8(11)12)6(9)3-7(4)10/h2-3H,1H3,(H,11,12) |
| InChI Key | MAPVKGJYOAKBDD-UHFFFAOYSA-N |
| MDL Number | MFCD20658460 |
| Molecular Formula | C8H6ClFO2 |
| Molecular Weight | 188.5834 |
| SMILES | ClC1=C(C(=O)O)C=C(C(=C1)F)C |
| Synonyms | 2-Chloro-4-fluoro-5-methylbenzoic acid,
208165-96-2,
SCHEMBL7007499,
MAPVKGJYOAKBDD-UHFFFAOYSA-N,
MFCD20658460,
ZINC75772183,
AKOS017531119,
JS-5273,
MCULE-5416235262,
NE36024,
RP24839,
2-Chloro-4-fluoro-5-methyl-benzoic acid,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 188.004g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 188.582g/mol |
| Monoisotopic Mass | 188.004g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number