| CAS Number | 877964-62-0 |
| Catalog Number | AG019PK4 |
| Chemical Name | 3-(2-chloropropyl)-4,5-dimethoxybenzoic acid |
| IUPAC Name | 3-(2-chloropropyl)-4,5-dimethoxybenzoic acid |
| InChI | InChI=1S/C12H15ClO4/c1-7(13)4-8-5-9(12(14)15)6-10(16-2)11(8)17-3/h5-7H,4H2,1-3H3,(H,14,15) |
| InChI Key | GWVLZGIQZSLWOM-UHFFFAOYSA-N |
| MDL Number | MFCD07850255 |
| Molecular Formula | C12H15ClO4 |
| Molecular Weight | 258.6981 |
| SMILES | COC1=C(OC)C(CC(Cl)C)=CC(C(O)=O)=C1 |
| Synonyms | 3-(2-chloropropyl)-4,5-dimethoxybenzoic acid,
877964-62-0,
AC1Q46FD,
CTK6J4077,
AKOS001210706,
MCULE-5518978622,
NE57785,
NCGC00335335-01,
EN300-24019,
AB01328341-02,
|
| Complexity | 259 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.066g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.698g/mol |
| Monoisotopic Mass | 258.066g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number