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Molecule
3′,6′-Dichlorospiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
CAS: 630-88-6 · C20H10Cl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 630-88-6
- Molecular Formula
- C20H10Cl2O3
- Molecular Mass
- 369.20 g/mol
Identifiers
CAS Registry Number
630-88-6
SMILES
O=C1OC2(c3ccc(Cl)cc3Oc3cc(Cl)ccc32)c2ccccc21
InChI Key
LNBKJWCRFAZVLK-UHFFFAOYSA-N
InChI
InChI=1S/C20H10Cl2O3/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10H
Names and Synonyms
- 3′,6′-Dichlorospiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One Systematic Name
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dichloro- Synonym
- Fluoran, 3′,6′-dichloro- Synonym
- 3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- Fluorescein dichloride Synonym
- 3′,6′-Dichlorofluoran Synonym
- 3,6-Dichlorofluorescein Synonym
- NSC 231613 Synonym
- 3′,6′-dichlorospiro(phthalide-3,9′-xanthene) Synonym
- 3′,6′-Dichlorospiro[2-benzofuran-3,9′-xanthene]-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.20 g/mol | CAS Common Chemistry |
| 369.20300000000003 g/mol | RDKit | |
| 369.203 g/mol | RDKit | |
| 369.197 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2(C3=CC=C(Cl)C=C3OC4=CC(Cl)=CC=C42)C=5C=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C20H10Cl2O3/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=LNBKJWCRFAZVLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-257 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 5.5614000000000035 | RDKit |
| 5.5614 | RDKit | |
| Molar Refractivity | 94.71750000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 368.00069953999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 369.20 g/mol. Edit any field — others recompute live.
