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Sodium picrate monohydrate

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Name

Sodium picrate monohydrate

EINECS N/A
CAS No. 73771-13-8 Density N/A
PSA 169.75000 LogP 3.06030
Solubility N/A Melting Point 277-278 °C
Formula C6H4N3NaO8 Boiling Point 303.6 °C at 760 mmHg
Molecular Weight 269.103 Flash Point 133.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 73771-13-8 (Sodium picrate monohydrate) Hazard Symbols N/A
Synonyms

Phenol,2,4,6-trinitro-, sodium salt, monohydrate (9CI);Sodium picrate monohydrate;sodium 2,4,6-trinitrophenolate hydrate;

 

Sodium picrate monohydrate Specification

The Sodium picrate monohydrate, with the CAS registry number 73771-13-8, has the systematic name of sodium 2,4,6-trinitrophenolate hydrate. It is also called Sodium picrate monohydrate. And the molecular formula of this chemical is C6H4N3NaO8.

The physical properties of Sodium picrate monohydrate are as following: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.31; (4)ACD/LogD (pH 7.4): -1.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 157.69 Å2; (13)Flash Point: 133.9 °C; (14)Enthalpy of Vaporization: 56.56 kJ/mol; (15)Boiling Point: 303.6 °C at 760 mmHg; (16)Vapour Pressure: 0.000514 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1[O-])[N+]([O-])=O.O
(2)InChI: InChI=1/C6H3N3O7.Na.H2O/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;;/h1-2,10H;;1H2/q;+1;/p-1
(3)InChIKey: QPLRMNSYVHRSDW-REWHXWOFAD

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03081,

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