CAS No.4955-90-2,Sodium gentisate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4955-90-2
Name:	Sodium gentisate
Article Data:	2

Formula:	C₇H₅NaO₄
Molecular Weight:	176.104
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;
EINECS:	225-598-2
Melting Point:	>220 °C
Boiling Point:	406.9 °C at 760 mmHg
Flash Point:	214 °C
Solubility:	Soluble in water
Appearance:	Off-white solid
PSA:	80.59000
LogP:	-0.53870

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Consensus Reports

Reported in EPA TSCA Inventory.

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.