| CAS Number | 82137-81-3 |
| Catalog Number | AG003ER9(AGN-PC-0ULIF0) |
| Chemical Name | 2-(2-Chloroanilino)-6-(dibutylamino)fluoran |
| EC Number | 279-906-5 |
| IUPAC Name | 2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one |
| InChI | InChI=1S/C34H33ClN2O3/c1-3-5-19-37(20-6-4-2)24-16-17-27-32(22-24)39-31-18-15-23(36-30-14-10-9-13-29(30)35)21-28(31)34(27)26-12-8-7-11-25(26)33(38)40-34/h7-18,21-22,36H,3-6,19-20H2,1-2H3 |
| InChI Key | ZXYPDMNPLWGWBI-UHFFFAOYSA-N |
| MDL Number | MFCD08276326 |
| Molecular Formula | C34H33ClN2O3 |
| Molecular Weight | 553.0904 |
| SMILES | CCCCN(CCCC)c1ccc2c(Oc3ccc(Nc4ccccc4Cl)cc3C22OC(=O)c3ccccc23)c1 |
| Synonyms | 82137-81-3,
2'-(2-Chloroanilino)-6'-(dibutylamino)fluoran,
2'-((2-Chlorophenyl)amino)-6'-(dibutylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one,
EINECS 279-906-5,
SCHEMBL512968,
2'-(2-Chlorophenylamino)-6'-(dibutylamino)fluoran,
MFCD08276326,
2'-(2-Chlorophenylamino)-6'-(dibutylamino)spiro(isobenzofuran-1(3H)-9'(9H)-xanthene)-3-one,
C1946,
2'-(2-Chloroanilino)-6'-dibutylaminospiro[phthalide-3,9'-[9H]xanthene],
C34H33ClN2O3,
C34-H33-Cl-N2-O3,
2'-(2-chlorophenylamino)-6'-(dibutylamino)spiro[isobenzofuran-1(3H)-9'[9H]-xanthene]-3-one,
|
| Complexity | 849 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 552.218g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 553.099g/mol |
| Monoisotopic Mass | 552.218g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 50.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.9 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H302-H315-H319-H335
|
|
Packing Group
|
|
|
Precautionary statements
|
P261-P280-P301+P312-P302+P352-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number