| CAS Number | 40183-35-5 |
| Catalog Number | AG00C9PI(AGN-PC-0N5CWZ) |
| Chemical Name | 2-(Benzylthio)-4-chlorobenzoic Acid |
| IUPAC Name | 2-benzylsulfanyl-4-chlorobenzoic acid |
| InChI | InChI=1S/C14H11ClO2S/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17) |
| InChI Key | ZLLBKTJBNKYXRY-UHFFFAOYSA-N |
| MDL Number | MFCD09835536 |
| Molecular Formula | C14H11ClO2S |
| Molecular Weight | 278.7539 |
| SMILES | OC(C1=C(SCC2=CC=CC=C2)C=C(Cl)C=C1)=O |
| Synonyms | 2-(Benzylthio)-4-chlorobenzoic Acid,
40183-35-5,
CTK4I2625,
DTXSID10440852,
ZINC22051588,
AKOS012383138,
IMED1082934075,
ACM40183355,
4-Chloro-2-[(phenylmethyl)thio]benzoic Acid,
FT-0663052,
2- -4-CHLOROBENZOICACID,
2-benzylsulfanyl-4-chloro-benzoic Acid,
CID10492907,
|
| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.017g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.75g/mol |
| Monoisotopic Mass | 278.017g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number