4-Bromomandelic acid

Details:

1. Introduction of 4-Bromomandelic acid

The 4-Bromomandelic acid, with its CAS NO 6940-50-7, is a kind of White to beige crystalline powder. It has synonyms of Mandelicacid, p-bromo- (6CI,7CI,8CI);2-Hydroxy-2-(4-bromophenyl)acetic acid;4-Bromomandelic acid;DL-4-Bromomandelic acid;NSC 60138;dl-p-Bromomandelicacid p-Bromomandelic acid. 4-Bromomandelic acid should be stored in shady cool warehouse.

 

 2. Properties of 4-Bromomandelic acid

(1) ACD/LogP: 1.583   (2) ACD/LogD (pH 5.5): -1.16   (3) ACD/LogD (pH 7.4): -2.12
(4) ACD/BCF (pH 5.5): 1.00   (5) ACD/BCF (pH 7.4): 1.00
(6) ACD/KOC (pH 5.5): 1.00   (7) ACD/KOC (pH 7.4): 1.00
(8) #H bond acceptors: 3  (9) #H bond donors: 2
(10) #Freely Rotating Bonds: 3  (11) Polar Surface Area: 57.53  2
(12) Index of Refraction: 1.628   (13) Molar Refractivity: 46.595 cm3
(14) Molar Volume: 131.315 cm3  (15) Polarizability: 18.472 10-24cm3
(16) Surface Tension: 64.0950012207031 dyne/cm  (17) Density: 1.759 g/cm3
(18) Flash Point: 194.182 °C   (19) Enthalpy of Vaporization: 68.329 kJ/mol
(20) Boiling Point: 397.467 °C at 760 mmHg
 

3. Structure descriptors of 4-Bromomandelic acid

IUPAC Name: 2-(4-bromophenyl)-2-hydroxyacetic acid

InChI: InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)

InChIKey: BHZBRPQOYFDTAB-UHFFFAOYSA-N

Canonical SMILES : C1=CC(=CC=C1C(C(=O)O)O)Br