3-BROMO-4-HYDROXYPHENYLACETIC ACID

The Benzeneacetic acid,3-bromo-4-hydroxy-, with the CAS registry number 38692-80-7, is also known as 3-Bromo-4-hydroxybenzeneacetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; Organic acids. Its EINECS number is 254-089-8. This chemical's molecular formula is C₈H₇BrO₃ and formula weight is 231.04. What's more, its IUPAC name is 2-(3-bromo-4-hydroxyphenyl)acetic acid.

Physical properties of Benzeneacetic acid,3-bromo-4-hydroxy- are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): -1.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.26; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 46.93 cm³; (15)Molar Volume: 131.4 cm³; (16)Surface Tension: 63.4 dyne/cm; (17)Density: 1.757 g/cm³; (18)Flash Point: 173.9 °C; (19)Enthalpy of Vaporization: 64.37 kJ/mol; (20)Boiling Point: 363.9 °C at 760 mmHg; (21)Vapour Pressure: 6.18E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by (4-hydroxy-phenyl)-acetic acid by heating. This reaction will need reagent Br₂ and solvent methanol. The reaction time is 1.5 hours. The yield is about 80%.

Uses of Benzeneacetic acid,3-bromo-4-hydroxy-: it can be used to produce 4-Benzyloxy-3-brom-phenylessigsaeure-benzylester. It will need reagent K₂CO₃ and solvent phenylmethanol. The reaction time is 30 min. The reaction temperature is 100°C. The yield is about 40.5%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1CC(=O)O)Br)O
(2)InChI: InChI=1S/C8H7BrO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
(3)InChIKey: BFVCOQXPSXVGPS-UHFFFAOYSA-N