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49746-10-3

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Basic Information
CAS No.: 49746-10-3
Name: ERYTHROSIN B
Molecular Structure:
Molecular Structure of 49746-10-3 (ERYTHROSIN B)
Formula: C20H6I4Na2O5
Molecular Weight: 897.8713
Synonyms: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-, disodium salt, monohydrate (9CI);Benzenepropanoic acid, 4-cyano-β-oxo-, ethyl ester;ethyl 3-(4-cyanophenyl)-3-oxopropanoate;
EINECS: 240-474-8
Melting Point: 300 °C
Boiling Point: 693.2 °C at 760 mmHg
Flash Point: 156.5 °C
Hazard Symbols: HarmfulXn
Risk Codes: 22
Safety: 36
PSA: 71.39000
LogP: 0.61550
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    ERYTHROSIN B

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Specification

The Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-, sodium salt, hydrate (1:2:1), with the CAS registry number 49746-10-3 and EINECS registry number 240-474-8, has the systematic name of sodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate hydrate (2:1:1). It belongs to the product categories of Dyes and Pigments. And the molecular formula of the chemical is C20H6I4Na2O5.

The characteristics of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-, sodium salt, hydrate (1:2:1) are as followings: (1)ACD/LogP: 7.17; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.06; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 1285.5; (6)ACD/BCF (pH 7.4): 14.24; (7)ACD/KOC (pH 5.5): 1472.24; (8)ACD/KOC (pH 7.4): 16.31; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 83.83 Å2; (13)Flash Point: 373 °C; (14)Enthalpy of Vaporization: 106.66 kJ/mol; (15)Boiling Point: 693.2 °C at 760 mmHg; (16)Vapour Pressure: 3.56E-20 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[Na+].[O-]C(=O)c4ccccc4C=1c3cc(I)c([O-])c(I)c3OC=2C=1\C=C(\I)C(=O)C=2I.O
(2)InChI: InChI=1/C20H8I4O5.2Na.H2O/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;;/h1-6,25H,(H,27,28);;;1H2/q;2*+1;/p-2
(3)InChIKey: IVKWXPBUMQZFCW-NUQVWONBAT