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6-Carboxyfluorescein
CAS: 3301-79-9 | C21H12O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3301-79-9
Molecular Formula:
C21H12O7
Molecular Mass:
376.32 g/mol
Names and Synonyms:
6-Carboxyfluorescein
Spiro[isobenzofuran-1(3H),9′-[9H]xanthene]-6-carboxylic acid, 3′,6′-dihydroxy-3-oxo-
Spiro[phthalan-1,9′-xanthene]-6-carboxylic acid, 3′,6′-dihydroxy-3-oxo-
Terephthalic acid, (3,6,9-trihydroxyxanthen-9-yl)-, γ-lactone
3′,6′-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-6-carboxylic acid
Fluorescein, 6-carboxy-
6-Carboxyfluorescein
6-FAM
3′,6′-Dihydroxy-1-oxospiro[2-benzofuran-3,9′-xanthene]-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChI:
InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)
Key Properties
Melting Point
>360 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.32 g/mol | CAS Common Chemistry |
| 376.3200000000001 g/mol | RDKit | |
| 376.058302724 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/6-Carboxyfluorescein | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C2C(=O)OC3(C4=CC=C(O)C=C4OC5=CC(O)=CC=C53)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=BZTDTCNHAFUJOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | 6-Carboxyfluorescein | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 113.29 Ų | RDKit |
| LogP | 3.3640000000000017 | RDKit |
| Molar Refractivity | 94.98640000000002 | RDKit |
