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| CAS No.: | 15463-91-9 |
|---|---|
| Name: | B-BROMO-B-PHENYLPROPIONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | Hydrocinnamicacid, β-bromo- (6CI,8CI);3-Bromo-3-phenylpropanoic acid;3-Bromo-3-phenylpropionic acid;3-Bromohydrocinnamic acid;β-Bromohydrocinnamic acid; |
| Density: | 1.554 g/cm3 |
| Melting Point: | 135-138 °C |
| Boiling Point: | 301.3 °C at 760 mmHg |
| Flash Point: | 136 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 2.59730 |
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Specification
The Benzenepropanoic acid, β-bromo- is an organic compound with the formula C9H9BrO2. The IUPAC name of this chemical is 3-Bromo-3-phenylpropanoic acid. With the CAS registry number 15463-91-9, it is also named as β-bromobenzenepropanoic acid. Besides, its molecular weight is 229.07.
The physical properties of Benzenepropanoic acid, β-bromo- are: (1)ACD/LogP: 2.48; (2)ACD/LogD (pH 5.5): 0.84; (3)ACD/BCF (pH 5.5): 1.03; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 12.12; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.59; (12)Molar Refractivity: 49.73 cm3; (13)Molar Volume: 147.3 cm3; (14)Polarizability: 19.71×10-24 cm3; (15)Surface Tension: 52.3 dyne/cm; (16)Density: 1.554 g/cm3; (17)Flash Point: 136 °C; (18)Enthalpy of Vaporization: 57.18 kJ/mol; (19)Boiling Point: 301.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00047 mmHg at 25 °C.
Preparation: this chemical can be prepared by 3-Phenyl-3-trimethylgermanyl-propionic acid. This reaction will need reagent Br2 and solvent CCl4. The reaction time is 60 min with reaction temperature of 0 °C. The yield is about 60%.
Uses of Benzenepropanoic acid, β-bromo-: it can be used to produce 3-(2-Nitro-phenylsulfanyl)-3-phenyl-propionic acid. It will need reagent piperidine and solvent toluene. The yield is about 66%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, 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(c1ccccc1)CC(=O)O
(2)InChI: InChI=1/C9H9BrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
(3)InChIKey: JQRMHJWFYKSDNQ-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H9BrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)
(5)Std. InChIKey: JQRMHJWFYKSDNQ-UHFFFAOYSA-N