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| CAS No.: | 1643-30-7 |
|---|---|
| Name: | 3-(4-Bromophenyl)propionic acid |
| Article Data: | 32 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | Hydrocinnamicacid, p-bromo- (7CI,8CI);3-(4-Bromophenyl)propanoic acid;4-Bromohydrocinnamic acid;N-Boc-N-methyl-butane-1,4-diamine; |
| EINECS: | 629-097-3 |
| Density: | 1.532 g/cm3 |
| Melting Point: | 133-136 °C |
| Boiling Point: | 336.314 °C at 760 mmHg |
| Flash Point: | 157.197 °C |
| Appearance: | white to light yellow or beige crystalline powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.46630 |
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Specification
The IUPAC name of 3-(4-Bromophenyl)propionic acid is 3-(4-bromophenyl)propanoic acid. With the CAS registry number 1643-30-7, it is also named as N-Boc-N-methyl-butane-1,4-diamine. The product's categories are Drug Intermediates; Aromatic Propionic Acids; C9; Carbonyl Compounds; Carboxylic Acids. Besides, it is white to light yellow or beige crystalline powder, which should be stored in closed containers in a cool, dry place. In addition, its molecular formula is C9H9BrO2 and molecular weight is 229.07.
The other characteristics of 3-(4-Bromophenyl)propionic acid can be summarized as: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.018; (4)ACD/BCF (pH 5.5): 2.07; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 31.452; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 37.3 Å2; (12)Index of Refraction: 1.579; (13)Molar Refractivity: 49.69 cm3; (14)Molar Volume: 149.568 cm3; (15)Polarizability: 19.699×10-24cm3; (16)Surface Tension: 49.112 dyne/cm; (17)Density: 1.532 g/cm3; (18)Flash Point: 157.197 °C; (19)Melting point: 133-136 °C; (20)Enthalpy of Vaporization: 61.161 kJ/mol; (21)Boiling Point: 336.314 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(ccc1CCC(=O)O)Br
(2)InChI: InChI=1/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
(3)InChIKey: NCSTWHYWOVZDOC-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
(5)Std. InChIKey: NCSTWHYWOVZDOC-UHFFFAOYSA-N