CAS 26567-23-7 Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2'-chloro-6'-(diethylamino)- (HCID 117320)

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Basic information

CAS: 26567-23-7
Standard SMILES: CCN(CC)c1ccc2c(c1)Oc1ccc(Cl)cc1C21OC(=O)c2ccccc21
InChIKey: GSCLSACFHWKTQU-UHFFFAOYSA-N
Molecular formula: C24H20ClNO3
Average molar mass: 405.9 g/mol
Monoisotopic mass: 405.1131712

Names & identifiers

Preferred name: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2'-chloro-6'-(diethylamino)-
IUPAC: 2'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
English name: 2-Chloro-6-(diethylamino)-fluoran
Molecular formula: C24H20ClNO3
Molecular weight: 405.87

Names & synonyms

26567-23-73-Diethylamino-7-chlorofluoranSpiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2'-chloro-6'-(diethylamino)-DTXSID30885362Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 2'-chloro-6'-(diethylamino)-RefChem:888818DTXCID7010247452'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one2'-Chloro-6'-(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one2'-chloro-6'-(diethylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-oneSCHEMBL5390314SCHEMBL29562455

Show more names

MR5DP-0072'-chloro-6'-diethylaminofluoran2-Chloro-6-(diethylamino)-fluoran2'-Chloro-6'-(diethylamino)fluorane (C07) red pigment2'-Chloro-6'-diethylaminospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one2'-Chloro-6'-diethylaminospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-oneSpiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,2'-chloro-6'-(diethylamino)-Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,2'-chloro-6'-(diethylaMino)//PSD-HR

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 38.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 29
Formal charge: 0
Complexity: 625

Physicochemical properties

Boiling point: 596.6 · 596.6±50.0 °C(Predicted)
Density: 1.37 · 1.37±0.1 g/cm3(Predicted)
pka: 4.76 · 4.76±0.20(Predicted)
InChI: InChI=1S/C24H20ClNO3/c1-3-26(4-2)16-10-11-19-22(14-16)28-21-12-9-15(25)13-20(21)24(19)18-8-6-5-7-17(18)23(27)29-24/h5-14H,3-4H2,1-2H3
InChIKey: GSCLSACFHWKTQU-UHFFFAOYSA-N
SMILES: C12(C3=C(C=C(N(CC)CC)C=C3)OC3=C1C=C(Cl)C=C3)C1=C(C=CC=C1)C(=O)O2
EPA Substance Registry System: -1 · Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2'-chloro-6'-(diethylamino)- (26567-23-7)
TSCA: TSCA listed