3-Thiophenezoic acid

Details:

1. Introduction of 3-Thiophenezoic acid

 

The 3-Thiophenezoic acid, with its CAS NO 88-13-1, is a kind of white powder. It has synonyms of 3-Carboxythiophene;3-Thenoic acid;3-Thienylcarboxylic acid;NSC 66314;b-Thiophenic acid and b-Thiophenecarboxylic acid. 3-Thiophenezoic acid should be stored in shady and cool warehouse.
 

2. Properties of 3-Thiophenezoic acid

 

(1) ACD/LogP: 1.475  (2) ACD/LogD (pH 5.5): 0.07  (3) ACD/LogD (pH 7.4): -1.44
(4) ACD/BCF (pH 5.5): 1.00  (5) ACD/BCF (pH 7.4): 1.00
(6) ACD/KOC (pH 5.5): 5.89  (7) ACD/KOC (pH 7.4): 1.00
(8) #H bond acceptors: 2  (9) #H bond donors: 1
(10) #Freely Rotating Bonds: 1  (11) Polar Surface Area: 65.54 ?2
(12) Index of Refraction: 1.607   (13) Molar Refractivity: 31.567 cm3
(14) Molar Volume: 91.443 cm3  (15) Polarizability: 12.514 10-24cm3
(16) Surface Tension: 58.1940002441406 dyne/cm  (17) Density: 1.401 g/cm3
(18) Flash Point: 117.765 °C   (19) Enthalpy of Vaporization: 53.804 kJ/mol
(20) Boiling Point: 271.112 °C at 760 mmHg   (21) Vapour Pressure: 0.00300000002607703 mmHg at 25°C
 

 

3. Structure descriptors of 3-Thiophenezoic acid

 

SMILES:c1cscc1C(=O)O

Std. InChI:InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

Std. InChIKey:YNVOMSDITJMNET-UHFFFAOYSA-N

 

4. Toxicity data of 3-Thiophenezoic acid

 

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intravenous	6gm/kg (6000mg/kg)	Therapie. Vol. 26, Pg. 831, 1971