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CAS No.: | 18282-51-4 |
---|---|
Name: | 4-Iodobenzyl alcohol |
Article Data: | 68 |
Molecular Structure: | |
Formula: | C7H7IO |
Molecular Weight: | 234.036 |
Synonyms: | Benzylalcohol, p-iodo- (6CI,7CI,8CI);4-Iodobenzenemethanol;p-Iodobenzyl alcohol; |
EINECS: | 242-160-6 |
Density: | 1.867 g/cm3 |
Melting Point: | 72-75 °C(lit.) |
Boiling Point: | 267.1 °C at 760 mmHg |
Flash Point: | 115.3 °C |
Appearance: | off-white crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 20.23000 |
LogP: | 1.78350 |
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The CAS registry number of 4-Iodobenzyl alcohol is 18282-51-4. In addition, the molecular formula is C7H7IO and the molecular weight is 234.03. The systematic name is (4-iodophenyl)methanol. What's more, it is sensitive with light so that should be stored in a dark place.
Physical properties about this chemical are: (1)ACD/LogP: 2.07; (2)ACD/LogD (pH 5.5): 2.07; (3)ACD/LogD (pH 7.4): 2.07; (4)ACD/BCF (pH 5.5): 21.9; (5)ACD/BCF (pH 7.4): 21.9; (6)ACD/KOC (pH 5.5): 317; (7)ACD/KOC (pH 7.4): 317; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 45.61 cm3; (14)Molar Volume: 125.3 cm3; (15)Polarizability: 18.08 ×10-24cm3; (16)Surface Tension: 51.9 dyne/cm; (17)Density: 1.867 g/cm3; (18)Flash Point: 115.3 °C; (19)Enthalpy of Vaporization: 53.36 kJ/mol; (20)Boiling Point: 267.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00414 mmHg at 25°C.
Preparation of 4-Iodobenzyl alcohol: it can be prepared by 4-iodo-benzoyl chloride. This reaction will need reagent NaBH4 and solvent dioxane. The reaction time is 10 minutes at reaction temperature of 100 °C. The yield is about 67%.
Uses of 4-Iodobenzyl alcohol: it can be used to get 4-iodo-benzyl alcohol. This reaction is a kind of substitution reaction. It will need reagents CBr4 and Ph3P, and solvent CH2Cl2. The reaction time is 10 minutes at reaction temperature of 100 °C. The yield is about 67%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. 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: Ic1ccc(cc1)CO
(2)Std.InChI: InChI=1S/C7H7IO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
(3)Std.InChIKey: CNQRHSZYVFYOIE-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 1gm/kg (1000mg/kg) | Journal of Pharmaceutical Sciences. Vol. 67, Pg. 1154, 1978. |