Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(dimethylamino)-5-isothiocyanato-
Basic information
- CAS
20746-54-7- Standard SMILES
CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(N=C=S)ccc21- InChIKey
GKMSREGJMYNJMR-UHFFFAOYSA-N- Molecular formula
- C25H21N3O3S
- Average molar mass
- 443.5 g/mol
- Monoisotopic mass
- 443.13036271
Names & identifiers
- Preferred name
- Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(dimethylamino)-5-isothiocyanato-
- IUPAC
- 3',6'-bis(dimethylamino)-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
- English name
- 3',6'-Bis(dimethylamino)-5-(isothiocyanato)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
- Molecular formula
- C25H21N3O3S
- Molecular weight
- 443.52
Names & synonyms
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(dimethylamino)-5-isothiocyanato-Fluoran, 3',6'-bis(dimethylamino)-5-isothiocyanato-DTXSID2066648Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-bis(dimethylamino)-5-isothiocyanato-RefChem:888820DTXCID203637420746-54-73',6'-bis(dimethylamino)-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-oneSCHEMBL14870655SCHEMBL29410301GKMSREGJMYNJMR-UHFFFAOYSA-N3',6'-bis(dimethylamino)-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
Show more names
AS-833053',6'-Bis(dimethylamino)-5-isothiocyanato-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one3',6'-bis(dimethylamino)-6-isothiocyanato-spiro[isobenzofuran-3,9'-xanthene]-1-one3',6'-Bis(dimethylamino)-5-(isothiocyanato)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
Database identifiers
- CAS
20746-54-7
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 86.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 750
Physicochemical properties
- Boiling point
- 686.8 · 686.8±55.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 4.04 · 4.04±0.20(Predicted)
- FDA UNII
- 3 KPL5N6L6M · 3KPL5N6L6M
- EPA Substance Registry System
- -1 · Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(dimethylamino)-5-isothiocyanato- (20746-54-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationSpiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(dimethylamino)-5-isothiocyanato-: INACTIVE
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Compound notes
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