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386-17-4

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Basic Information
CAS No.: 386-17-4
Name: TETRAIODOPHENOLPHTHALEIN
Molecular Structure:
Molecular Structure of 386-17-4 (TETRAIODOPHENOLPHTHALEIN)
Formula: C20H10 I4 O4
Molecular Weight: 821.915
Synonyms: Phenolphthalein,3',3'',5',5''-tetraiodo- (6CI,7CI,8CI); 3,3',5,5'-Tetraiodophenolphthalein;3',3'',5',5''-Tetraiodophenolphthalein; Iodophthalein; NSC 164900; NSC 4904;Nosophen; Nosophene; Tetraiodophenolphthalein
Density: 2.67g/cm3
Melting Point: 268 °C (dec.)(lit.)
Boiling Point: 658.1°Cat760mmHg
Flash Point: 351.8°C
Safety: Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of I−.
PSA: 66.76000
LogP: 5.97850
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Chemistry

Product Name: Iodophthalein (CAS NO.386-17-4)


Molecular Formula: C20H10I4O4
Molecular Weight: 821.91g/mol
Mol File: 386-17-4.mol
Einecs: 206-857-9
Melting Point: 268 °C (dec.)(lit.)
Boiling point: 658.1 °C at 760 mmHg
Flash Point: 351.8 °C
Density: 2.67 g/cm3
Surface Tension: 93.3 dyne/cm
Enthalpy of Vaporization: 101.79 kJ/mol
Vapour Pressure: 3.23E-18 mmHg at 25°C
XLogP3-AA: 6.2
H-Bond Donor: 2
H-Bond Acceptor: 4
Structure Descriptors of Iodophthalein (CAS NO.386-17-4):
  IUPAC Name: 3,3-bis(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one
  Canonical SMILES: C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I
  InChI: InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H 
  InChIKey: FWQKRBDABCRWKV-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
duck LD50 oral 79200ug/kg (79.2mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) Veterinariya. Veterinary Science. Vol. 54(5), Pg. 64, 1978.
rat LD50 intravenous 310mg/kg (310mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Klinische Wochenscrift. Vol. 20, Pg. 125, 1941.
rat LD50 oral 2800mg/kg (2800mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)		 Klinische Wochenscrift. Vol. 20, Pg. 125, 1941.

Safety Profile

Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of I−.

Specification

 Iodophthalein ,its CAS NO. is 386-17-4,the synonyms is Iodophthalein sodium free acid ; 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3,5-diiodophenyl)-  3',3'',5',5''-Tetraiodophenolphthalein ; 4-18-00-01949 (Beilstein Handbook Reference) ; BRN 0351654 ; EINECS 206-857-9 ; Jodphthaleinum ; 3,3-Bis(4-hydroxy-3,5-diiodophenyl)-1(3H)-isobenzofuranone ; 3,3-Bis(4-hydroxy-3,5-diiodophenyl)phthalide ; Phenolphthalein, 3',3'',5',5''-tetraiodo- .