| CAS Number | 66949-31-3 |
| Catalog Number | AG01A362 |
| Chemical Name | {2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}methanol |
| IUPAC Name | [2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanol |
| InChI | InChI=1S/C13H10ClNO3S/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-7,16H,8H2 |
| InChI Key | AITRBTUHXBDRBZ-UHFFFAOYSA-N |
| MDL Number | MFCD19191554 |
| Molecular Formula | C13H10ClNO3S |
| Molecular Weight | 295.7414 |
| SMILES | OCC1=C(SC2=CC=C(Cl)C=C2)C=CC([N+]([O-])=O)=C1 |
| Synonyms | {2-[(4-chlorophenyl)sulfanyl]-5-nitrophenyl}methanol,
66949-31-3,
ZINC88611744,
AKOS006261851,
|
| Complexity | 305 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 295.007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 295.737g/mol |
| Monoisotopic Mass | 295.007g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 91.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
Lot Number