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4-Fluorosalicylic acid

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Name

4-Fluorosalicylic acid

EINECS 206-459-5
CAS No. 345-29-9 Density 1.492 g/cm3
PSA 57.53000 LogP 1.22950
Solubility N/A Melting Point 170 °C (dec.)(lit.)
Formula C7H5FO3 Boiling Point 300.5 °C at 760 mmHg
Molecular Weight 156.113 Flash Point 135.6 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 345-29-9 (4-FLUORO-2-HYDROXYBENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

4-Fluorosalicylic acid;Salicylicacid, 4-fluoro- (7CI,8CI);4-Fluoro-2-hydroxybenzoic acid;4-Fluorosalicylicacid;NSC 109099;-fluorosalicyclic acid;

Article Data 23

4-Fluorosalicylic acid Specification

The Benzoic acid,4-fluoro-2-hydroxy-, with the CAS registry number 345-29-9 and EINECS registry number 206-459-5, has the systematic name and IUPAC name of 4-fluoro-2-hydroxybenzoic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Acids & Esters; Fluorine Compounds; Phenols; C7; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C7H5FO3.

The characteristics of Benzoic acid,4-fluoro-2-hydroxy- are as followings: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.4; (4)ACD/LogD (pH 7.4): -0.52; (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: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 35.05 cm3; (15)Molar Volume: 104.6 cm3; (16)Polarizability: 13.89×10-24cm3; (17)Surface Tension: 60.3 dyne/cm; (18)Density: 1.492 g/cm3; (19)Flash Point: 135.6 °C; (20)nthalpy of Vaporization: 57.09 kJ/mol; (21)Boiling Point: 300.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000496 mmHg at 25°C.

Uses of Benzoic acid,4-fluoro-2-hydroxy-: It can react with sulfuric acid dimethyl ester to produce 4-fluoro-2-methoxy-benzoic acid methyl ester. This reaction will need reagent K2CO3, and the menstruum acetone. The reaction time is 2 hours with heating, and the yield is about 75%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(F)cc1O
(2)InChI: InChI=1/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
(3)InChIKey: TTZOLDXHOCCNMF-UHFFFAOYAE

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