2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid
Basic information
- CAS
1173-43-9- Standard SMILES
O=C(O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12- InChIKey
IRZWHILMNSFEAF-UHFFFAOYSA-N- Molecular formula
- C21H11NO5S
- Average molar mass
- 389.4 g/mol
- Monoisotopic mass
- 389.03579362
Names & identifiers
- Preferred name
- 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid
- IUPAC
- 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid
- English name
- Benzoic acid, 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanato-
- Molecular formula
- C21H11NO5S
- Molecular weight
- 389.38
Names & synonyms
2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)-5-isothiocyanatobenzoic acid1173-43-9DTXSID801014878RefChem:253003DTXCID80244465NSC886392-(3-hydroxy-6-oxo-xanthen-9-yl)-5-isothiocyanato-benzoic acidFITC treated BSA IIFITC treated BSASCHEMBL2755000NSC-88639AKOS024282726
Show more names
Benzoic acid, 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanato-
ST0577222-(6-hydroxy-3-oxoxanthen-9-yl)-5-isothiocyanatobenzoic acid
Database identifiers
- CAS
1173-43-9- PubChem CID
- 259101
- DTXSID
DTXSID801014878- Nikkaji
- J1.077.337G
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 838
Physicochemical properties
- Boiling point
- 735.6 · 735.6±60.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 3.92 · 3.92±0.10(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Fluorescein 6-isothiocyanate is the 6-isomer of fluorescein isothiocyanate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…