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| CAS No.: | 57455-06-8 |
|---|---|
| Name: | 3-IODOBENZYL ALCOHOL |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C7H7IO |
| Molecular Weight: | 234.036 |
| Synonyms: | Benzylalcohol, m-iodo- (6CI);(3-Iodophenyl)methanol;1-Iodo-3-(hydroxymethyl)benzene;3-(Hydroxymethyl)iodobenzene;3-(Hydroxymethyl)phenyl iodide;3-Hydroxymethyl-1-iodobenzene;3-Iodobenzenemethanol;m-Iodobenzyl alcohol; |
| EINECS: | 260-744-9 |
| Density: | 1.867 g/cm3 |
| Boiling Point: | 254.7 °C at 760 mmHg |
| Flash Point: | 129.8 °C |
| Appearance: | Clear pale yellow to orange-red liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 20.23000 |
| LogP: | 1.78350 |
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Specification
The Benzenemethanol,3-iodo- with CAS registry number of 57455-06-8 is also known as 3-Iodobenzyl alcohol. The IUPAC name is (3-Iodophenyl)methanol. It belongs to product categories of Benzhydrols, Benzyl & Special Alcohols; Alcohols; Iodine Compounds; C7 to C8; Oxygen Compounds. Its EINECS registry number is 260-744-9. In addition, the formula is C7H7IO and the molecular weight is 234.03. This chemical is a clear pale yellow to orange-red liquid that should be sealed in cool, dry place.
Physical properties about Benzenemethanol,3-iodo- are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 21.9; (6)ACD/BCF (pH 7.4): 21.9; (7)ACD/KOC (pH 5.5): 317; (8)ACD/KOC (pH 7.4): 317; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 45.61 cm3; (14)Molar Volume: 125.3 cm3; (15)Surface Tension: 51.9 dyne/cm; (16)Density: 1.867 g/cm3; (17)Flash Point: 129.8 °C; (18)Enthalpy of Vaporization: 52 kJ/mol; (19)Boiling Point: 254.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00881 mmHg at 25 °C.
Uses of Benzenemethanol,3-iodo-: it is used to produce 1-(3-hydroxymethyl-phenyl)-pentan-3-one by reaction with pent-1-en-3-ol. The reaction occurs with catalysts NaHCO3, nBu4NCl, Pd(OAc)2 and solvent dimethylformamide at the temperature of 30 - 55 °C. The yield is about 87 %.
When you are using this chemical, please be cautious about it. As a chemical, it it is irritating to eyes, respiratory system and skin. Besides, it may cause inflammation to the skin or other mucous membranes. During using it, avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=CC(=C1)I)CO
2. InChI: InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
3. InChIKey: QGCCNWSXJHGUNL-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 750mg/kg (750mg/kg) | Journal of Pharmaceutical Sciences. Vol. 67, Pg. 1154, 1978. |