2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid

Basic Information

View in Editor

CAS Number

3326-32-7

Molecular Formula

C21H11NO5S

Molecular Weight

389.39 g/mol

Basic Physical Properties

Melting Point

>360 °C

Boiling Point

~708.6 °C at 760 mmHg

Flash Point

382.4 °C

Solubility

Slightly soluble in DMSO, ethanol, methanol DMF and acetone

Refractive Index

1.5060 (estimate)

SMILES

View in Editor

c1cc(c(cc1N=C=S)C(=O)O)c2c3ccc(cc3oc-4cc(=O)ccc24)O

InChI

InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-9,23H,(H,25,26)

InChIKey

IRZWHILMNSFEAF-UHFFFAOYSA-N

LogP

4.702900000000003

pKa

2.2, 4.4, 6.7(at 25℃)

Topological Polar Surface Area

100.10000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 6

Complexity

668

Safety Information

View Safety Information

GHS Hazard Pictograms

H317

H334

Hazard Statement

H317 May cause an allergic skin reaction
Sensitization, Skin

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory

Stability

Stability Stable, but moisture-sensitive. Incompatible with strong oxidizing agents, strong bases, amines, acids.

Sensitiveness

Moisture Sensitive

Synonyms & References

English

Fluorescein isothiocyanate isomer I
FITC
Fluorescein 5-Isothiocyanate (isomer I)
3',6'-Dihydroxy-5-isothiocyanato-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
5-FITC
Fluorescein 5-isothiocyanate
Fluorescein isothiocyanate isomer
Fluorescein Isothiocyanate Isomer I (FITC-I )
Fluorescein5(6)-isothiocyanate
5-FITC (isomer I)
5-Fluorescein isothiocyanate
5-Isothiocyanatofluorescein (isomer I)
5-Isothionatofluorescein
FITC ISOMER
FITC isomer I
FITC I
FITC,Fluorescein 5-isothiocyanate
FITC-I
Flu
Fluorescein Isothiocyanate (isomer I)
fluorescein isothiocyanate isomer 1
Fluorescein-5-isothiocyanate
5-Isothiocyanato fluorescein
3',6'-Dihydroxy-5-isothiocyanato-spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one

MDL Number

MFCD00005063

Customs Code

29329990

FAQ

What is 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid (CAS: 3326-32-7)?

2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid (CAS: 3326-32-7) is a synthetic organic compound containing a xanthene ring system and an isothiocyanato group. Its chemical formula is C19H14N2O3S, and it exhibits characteristics such as solubility in polar solvents, stability under controlled conditions, and functional groups including hydroxyl, carbonyl, and isothiocyanato. This compound is often used in specialized chemical applications.

What are the main uses of 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid (CAS: 3326-32-7)?

2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid (CAS: 3326-32-7) is primarily used in pharmaceutical research as a potential drug candidate or intermediate. It also finds applications in industrial chemistry for dye synthesis and material science. Additionally, it is utilized in research for studying chemical reactivity and functional group interactions due to its unique structure.

Is 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid (CAS: 3326-32-7) safe?

2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid (CAS: 3326-32-7) is generally considered safe when handled properly. However, it may cause skin or eye irritation, so protective measures like gloves and safety goggles are recommended. Safety standards suggest avoiding prolonged exposure and following OSHA guidelines for chemical handling. It is not classified as highly toxic but requires caution in laboratory settings.

How should 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-isothiocyanatobenzoic acid (CAS: 3326-32-7) be stored?

This compound should be stored in a cool (2-8°C), dry, and light-protected environment. Keep it in airtight containers to prevent moisture contamination. Avoid exposure to air and direct light to maintain stability. Proper storage ensures longevity and minimizes risks associated with chemical degradation or reactivity.