Sodium 4-hydroxybenzoate

Reported in EPA TSCA Inventory.

The Benzoic acid,4-hydroxy-, sodium salt (1:1), with the CAS registry number 114-63-6, is also known as p-Hydroxybenzoic acid sodium salt. It belongs to the product categories of Pharmaceutical Raw Materials; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Its EINECS number is 204-051-1. This chemical's molecular formula is C₇H₆NaO₃ and molecular weight is 160.10. What's more, its systematic name is sodium 4-hydroxybenzoate. Its classification code is Drug / Therapeutic Agent. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. It is used in organic synthesis.

Physical properties of Benzoic acid,4-hydroxy-, sodium salt (1:1) are: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): -1.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.46; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.53 Å²; (13)Flash Point: 171.3 °C; (14)Enthalpy of Vaporization: 61.14 kJ/mol; (15)Boiling Point: 336.2 °C at 760 mmHg; (16)Vapour Pressure: 4.48E-05 mmHg at 25°C.

Preparation of Benzoic acid,4-hydroxy-, sodium salt (1:1): this chemical can be prepared by carbon dioxide and phenol; sodium salt at the temperature of 80 °C. This reaction will need reagent triglyme with the reaction time of 10 hours. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=C([O-])c1ccc(O)cc1
(2)Std. InChI: InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
(3)Std. InChIKey: ZLVSYODPTJZFMK-UHFFFAOYSA-M

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	1200mg/kg (1200mg/kg)		Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 260, 1956.
mouse	LD50	oral	2200mg/kg (2200mg/kg)		Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 260, 1956.