2,3-DIBROMO-3-PHENYLPROPIONIC ACID

The Benzenepropanoic acid, α, β-dibromo-, with the CAS registry number of 6286-30-2, is also known as TIMTEC-BB SBB007805 and Alpha, beta-dibromo-benzenepropanoicaci. It belongs to the product category of Aromatic Propionic Acids. Its EINECS registry number is 228-516-3. This chemical's molecular formula is C₉H₈Br₂O₂ and molecular weight is 307.97. What's more, its IUPAC name is 2, 3-Dibromo-3-phenylpropanoic acid. This chemical's classification code is Mutation Data.

Physical properties about Benzenepropanoic acid, α, β-dibromo- are: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): -0.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 57.42 cm³; (15)Molar Volume: 160.8 cm³; (16)Polarizability: 22.76×10^-24 cm³; (17)Surface Tension: 58.9 dyne/cm; (18)Density: 1.914 g/cm³; (19)Flash Point: 148.3 °C; (20)Enthalpy of Vaporization: 59.47 kJ/mol; (21)Boiling Point: 321.5 °C at 760 mmHg; (22)Melting Point: 200 °C (dec. )(lit. ); (23)Vapour Pressure: 0.000122 mmHg at 25°C.

Preparation: this chemical is prepared by 3t-Phenyl-acrylic acid. The reaction needs reagent Br₂ and solvent CCl₄. The yield is about 93%.

Uses: it is used to produce other chemicals. For example, it is used to produce Phenylpropynoic acid at heating. This reaction needs reagent KOH and solvent Methanol. The yield is about 58.7%.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C(=O)O)C(Br)c1ccccc1
(2) InChI: InChI=1/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
(3) InChIKey: FXJWTHBNVZNQQP-UHFFFAOYAM