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| CAS No.: | 5394-18-3 |
|---|---|
| Name: | N-(4-Bromobutyl)phthalimide |
| Molecular Structure: | |
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| Formula: | C12H12BrNO2 |
| Molecular Weight: | 282.137 |
| Synonyms: | Phthalimide,N-(4-bromobutyl)- (7CI);1-Phthalimido-4-bromobutane;2-(4-Bromobutyl)-1H-isoindole-1,3(2H)-dione;2-(4-Bromobutyl)isoindole-1,3-dione;2-(4-Bromobutyl)isoindoline-1,3-dione;2-(4-Bromobutyl)phthalimide;4-Bromobutylphthalimide;N-(4-Bromobutyl)phthalimide;NSC 575; |
| EINECS: | 226-401-2 |
| Density: | 1.513 g/cm3 |
| Melting Point: | 76-80 °C |
| Boiling Point: | 381.3 °C at 760 mmHg |
| Flash Point: | 184.4 °C |
| Solubility: | soluble in ethanol |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.38000 |
| LogP: | 2.39560 |
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Specification
The IUPAC name of N-(4-Bromobutyl)phthalimide is 2-(4-bromobutyl)isoindole-1,3-dione. With the CAS registry number 5394-18-3, it is also named as 2-(4-Bromobutyl)-1H-isoindole-1,3(2H)-dione. The product's categories areN-Substituted Maleimides, Succinimides & Phthalimides; N-Substituted Phthalimides; Bifunctional CrosslinkersOrganic Building Blocks; Carbonyl Compounds; Cyclic Imides; Linkers; Peptide Synthesis. Besides, it is white crystalline powder, which should be sealed in dark, cool and dry place. In addition, its molecular formula is C12H12BrNO2 and molecular weight is 282.14.
The other characteristics of this product can be summarized as: (1)EINECS: 226-401-2; (2)ACD/LogP: 2.96; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.96; (5)ACD/LogD (pH 7.4): 2.96; (6)ACD/BCF (pH 5.5): 104.65; (7)ACD/BCF (pH 7.4): 104.65; (8)ACD/KOC (pH 5.5): 971.25; (9)ACD/KOC (pH 7.4): 971.25; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 4; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 63.96 cm3; (15)Molar Volume: 186.3 cm3; (16)Surface Tension: 52.7 dyne/cm; (17)Density: 1.513 g/cm3; (18)Flash Point: 184.4 °C; (19)Melting Point: 76-80 °C; (20)Enthalpy of Vaporization: 62.95 kJ/mol; (21)Boiling Point: 381.3 °C at 760 mmHg; (22)Vapour Pressure: 5.13E-06 mmHg at 25 °C.
Preparation of N-(4-Bromobutyl)phthalimide: this chemical can be prepared by 1,4-dibromo-butane and phthalimide.
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This reaction needs K2CO3, n-Bu4NBr and acetone at ambient temperature for 24 hours.
Uses of N-(4-Bromobutyl)phthalimide: this chemical is used in organic synthesis and the production of pharmaceutical. Additionally, it can react with 1-phenyl-piperazine to get N-[4-(4-phenyl-piperazin-1-yl)-butyl]-phthalimide.
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This reaction needs K2CO3 and acetonitrile by heating for 8 hours. The yield is 80 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. 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)Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCBr
(2)InChI: InChI=1S/C12H12BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
(3)InChIKey: UXFWTIGUWHJKDD-UHFFFAOYSA-N