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| CAS No.: | 15115-58-9 |
|---|---|
| Name: | 3-(2-Bromophenyl)propionic acid |
| Article Data: | 36 |
| Molecular Structure: | |
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| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | Hydrocinnamicacid, o-bromo- (6CI,7CI,8CI);2-Bromobenzenepropanoic acid;3-(2-Bromophenyl)propanoic acid;NSC 243189; |
| Density: | 1.531 g/cm3 |
| Melting Point: | 98-102 °C(lit.) |
| Boiling Point: | 331.025 °C at 760 mmHg |
| Flash Point: | 153.999 °C |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 3261 |
| PSA: | 37.30000 |
| LogP: | 2.46630 |
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Specification
The 3-(2-Bromophenyl)propionic acid, with the CAS registry number 15115-58-9, is also known as 3-(2-Bromophenyl)propionic acid, 98%. It belongs to the product categories of Pharmaceutical intermediate; C9; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C9H9BrO2 and molecular weight is 229.07056. Its IUPAC name is called 3-(2-bromophenyl)propanoic acid.
Physical properties of 3-(2-Bromophenyl)propionic acid: (1)ACD/LogP: 2.25; (2)ACD/LogD (pH 5.5): 1.305; (3)ACD/BCF (pH 5.5): 3.421; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 45.137; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.579; (11)Molar Refractivity: 49.69 cm3; (12)Molar Volume: 149.568 cm3; (13)Surface Tension: 49.112 dyne/cm; (14)Density: 1.532 g/cm3; (15)Flash Point: 153.999 °C; (16)Enthalpy of Vaporization: 60.553 kJ/mol; (17)Boiling Point: 331.025 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)CCC(=O)O)Br
(2)InChI: InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
(3)InChIKey: AOACQJFIGWNQBC-UHFFFAOYSA-N