| CAS Number | 95736-31-5 |
| Catalog Number | AG01ACTB(AGN-PC-0LFK0L) |
| Chemical Name | 4-Butoxy-2-chlorobenzoic acid |
| IUPAC Name | 4-butoxy-2-chlorobenzoic acid |
| InChI | InChI=1S/C11H13ClO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14) |
| InChI Key | HLHJLZGHQGHWKG-UHFFFAOYSA-N |
| MDL Number | MFCD00599178 |
| Molecular Formula | C11H13ClO3 |
| Molecular Weight | 228.6721 |
| SMILES | O=C(O)C1=CC=C(OCCCC)C=C1Cl |
| Synonyms | 4-butoxy-2-chlorobenzoic acid,
95736-31-5,
AC1NG15H,
SCHEMBL1750089,
HLHJLZGHQGHWKG-UHFFFAOYSA-N,
ZINC2022864,
AKOS012244191,
MCULE-2366925273,
NE20550,
ortho-chloro-para-n-butyoxybenzoic acid,
A1-12137,
Z1708090032,
4-butoxy-2-chloro-benzoic Acid,
CID4692444,
|
| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.672g/mol |
| Monoisotopic Mass | 228.055g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number