Fluorescein 6-isothiocyanate

C₂₁H₁₁NO₅SCAS 18861-78-4389.38 g/mol

Open in Covalent MOL file

Ester Ether Isothiocyanate Lactone Phenol

Properties

Molecular formula: C₂₁H₁₁NO₅S
Molar mass: 389.38 g/mol
Exact mass: 389.0358 Da
logP: 4.40Crippen estimate
Polar surface area: 88.4 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin97.5% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

18861-78-4

SMILES

C1=CC2=C(C=C1N=C=S)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O

InChIKey

GTQFZXYECNSNNC-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Fluorescein 6-isothiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Protein hydrolyzates, yeast100684-36-466 % similar Fluorescein2321-07-563 % similar 6-Amino-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one51649-83-362 % similar 6-Carboxyfluorescein3301-79-960 % similar 3',6'-Dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-ar-carboxylic acid72088-94-957 % similar 5-Aminofluorescein3326-34-956 % similar 5-FAM76823-03-554 % similar Carboxyfluorescein succinimidyl ester92557-81-854 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Fluorescein 5-isothiocyanate3326-32-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook