2-Bromobenzoic acid

Details:

1. Introduction of 2-Bromobenzoic acid

 

The 2-Bromobenzoic acid, with its CAS NO 88-65-3, is a kind of light yellow liquid. It has synonyms of Benzoic acid, o-bromo-;Benzoic acid, 2-bromo-;o-Bromobenzoic acid;2-Bromobenzoate and o-Bromobenzoicacid. 2-Bromobenzoic acid should be stored in shady and cool warehouse.

 

2. Properties of 2-Bromobenzoic acid

 

(1) ACD/LogP: 2.475  (2) ACD/LogD (pH 5.5): -0.06    (3) ACD/LogD (pH 7.4): -0.66
(4) ACD/BCF (pH 5.5): 1.00  (5) ACD/BCF (pH 7.4): 1.00
(6) ACD/KOC (pH 5.5): 1.56  (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: 37.3 ?2
(12) Index of Refraction: 1.608   (13) Molar Refractivity: 40.873 cm3
(14) Molar Volume: 118.148 cm3  (15) Polarizability: 16.203 10-24cm3
(16) Surface Tension: 53.7459983825684 dyne/cm  (17) Density: 1.701 g/cm3
(18) Flash Point: 133.057 °C   (19) Enthalpy of Vaporization: 56.622 kJ/mol
(20) Boiling Point: 296.398 °C at 760 mmHg   (21) Vapour Pressure: 0.00100000004749745 mmHg at 25°C

 

3. Structure descriptors of 2-Bromobenzoic acid

 

SMILES:O=C(O)c1ccccc1BrCopyCopied 

Std. InChI:InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) CopyCopied

Std. InChIKey:XRXMNWGCKISMOH-UHFFFAOYSA-N
 

 

4. Toxicity data of 2-Bromobenzoic acid

 

 

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
rat	LD	oral	> 500mg/kg (500mg/kg)	National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 7, 1953.