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Sodium gentisate

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Name

Sodium gentisate

EINECS 225-598-2
CAS No. 4955-90-2 Density N/A
PSA 80.59000 LogP -0.53870
Solubility Soluble in water Melting Point >220 °C
Formula C7H5NaO4 Boiling Point 406.9 °C at 760 mmHg
Molecular Weight 176.104 Flash Point 214 °C
Transport Information N/A Appearance Off-white solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4955-90-2 (Sodium gentisate) Hazard Symbols N/A
Synonyms

Benzoicacid, 2,5-dihydroxy-, monosodium salt (9CI);Gentisic acid, monosodium salt(8CI);5-Hydroxysalicylate sodium;Casate;Casate Sodium;Gabail;GensalateSodium;Gentalpin;Gentasol;Gentinatre;Gentisan;Gentisate sodium;Gentisic acid sodium salt;Gentisinic acid sodium salt;Gentisod;Legential;Nagent;Nagentis;Sodium 2,5-dihydroxybenzoate;Sodiumgentisate;Sodium-Gent;

Article Data 2

Sodium gentisate Consensus Reports

Reported in EPA TSCA Inventory.

Sodium gentisate Specification

The Sodium 2,5-dihydroxybenzoate, with the CAS registry number 4955-90-2, is also known as Resorcyclic acid, alpha-, sodium salt. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatics Compounds; Aromatics. Its EINECS registry number is 225-598-2. This chemical's molecular formula is C7H5NaO4 and molecular weight is 176.10. Its IUPAC name is called sodium 2,5-dihydroxybenzoate. This chemical is off-white solid.

Physical properties of Sodium 2,5-dihydroxybenzoate: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.46; (4)ACD/LogD (pH 7.4): -1.59; (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: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Flash Point: 214 °C; (13)Enthalpy of Vaporization: 69.45 kJ/mol; (14)Boiling Point: 406.9 °C at 760 mmHg; (15)Vapour Pressure: 2.38E-07 mmHg at 25°C.

Uses of Sodium 2,5-dihydroxybenzoate: it can be used to produce 2,5-dihydroxy-benzoic acid benzyl ester by heating. This reaction will need solvent H2O, acetone with reaction time of 19 hours. The yield is about 38%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1O)C(=O)[O-])O.[Na+]
(2)InChI: InChI=1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11);/q;+1/p-1
(3)InChIKey: MOIJZWWOFOQFMH-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 3735mg/kg (3735mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 43, Pg. 334, 1954.
mouse LD50 subcutaneous 3900mg/kg (3900mg/kg)   Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 146, Pg. 466, 1952.

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