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| CAS No.: | 696-40-2 |
|---|---|
| Name: | 3-Iodobenzylamine |
| Molecular Structure: | |
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| Formula: | C7H8IN |
| Molecular Weight: | 233.052 |
| Synonyms: | Benzylamine,m-iodo- (7CI);3-Iodobenzenemethanamine;3-Iodobenzylamine;NSC 96895;m-Iodobenzylamine; |
| EINECS: | -0 |
| Density: | 1.748 g/cm3 |
| Melting Point: | 248-249 °C(Solv: N,N-dimethylformamide (68-12-2)) |
| Boiling Point: | 132 °C (8 mmHg) |
| Flash Point: | 113 °C |
| Solubility: | Difficult to mix in water. |
| Appearance: | clear light yellow liquid |
| Hazard Symbols: |
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| Risk Codes: | 36/37/38-42/43-63 |
| Safety: | 23-26-36/37/39 |
| Transport Information: | 2735 |
| PSA: | 26.02000 |
| LogP: | 2.45020 |
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- Total:33 Page 1 of 1 1
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Specification
This chemical is called 3-Iodobenzylamine, and it can also be named as 1-(3-Iodophenyl)methanamine. With the molecular formula of C7H8IN, its molecular weight is 233.05. The CAS registry number of this chemical is 696-40-2, and its product categories are Amines; C7; Nitrogen Compounds. In addition, this chemical is clear light yellow liquid. However, this chemical is air / ight sensitive, it should be stored with dry inert gas, away from the light and oxide.
Other characteristics of the 3-Iodobenzylamine can be summarised as followings: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 6.27; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 47.61 cm3; (15)Molar Volume: 131.4 cm3; (16)Polarizability: 18.87×10-24cm3; (17)Surface Tension: 49.4 dyne/cm ; (18)Enthalpy of Vaporization: 51.08 kJ/mol; (19)Vapour Pressure: 0.00605 mmHg at 25 °C.
Uses of this chemical: The 3-Iodobenzylamine could react with 1,1'-Thiocarbonyldi-2,2'-pyridone, and obtain the 3-iodo-benzyl isothiocyanate. This reaction needs the reagent of diisopropylethylamine, and the solvent of CH2Cl2. The yield is 92 %. In additon, this reaction should be taken for 30 minutes at the temperature of 20 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin and it may has risk of harm to the unborn child. Do not breathe vapour. 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: Ic1cc(ccc1)CN
2.InChI: InChI=1/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
3.InChIKey: LQLOGZQVKUNBRX-UHFFFAOYAP