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| CAS No.: | 15258-73-8 |
|---|---|
| Name: | 2,6-Dichlorobenzyl alcohol |
| Article Data: | 44 |
| Molecular Structure: | |
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| Formula: | C7H6Cl2O |
| Molecular Weight: | 177.03 |
| Synonyms: | Benzylalcohol, 2,6-dichloro- (8CI);(2,6-Dichlorophenyl)methanol;NSC 215733; |
| EINECS: | 239-300-3 |
| Density: | 1.392 g/cm3 |
| Melting Point: | 96-98 °C(lit.) |
| Boiling Point: | 268.4 °C at 760 mmHg |
| Flash Point: | 115 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25 |
| PSA: | 20.23000 |
| LogP: | 2.48570 |
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Specification
The IUPAC name of 2,6-Dichlorobenzyl alcohol is (2,6-dichlorophenyl)methanol. With the CAS registry number 15258-73-8, it is also named as Benzenemethanol, 2,6-dichloro- (9CI). The product's categories are Benzhydrols, Benzyl & Special Alcohols; Alcohols; C7 to C8; Oxygen Compounds. It is white crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.53; (6)ACD/BCF (pH 7.4): 29.53; (7)ACD/KOC (pH 5.5): 392.64; (8)ACD/KOC (pH 7.4): 392.64; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 42.49 cm3; (14)Molar Volume: 127.1 cm3; (15)Polarizability: 16.84×10-24 cm3; (16)Surface Tension: 46.7 dyne/cm; (17)Enthalpy of Vaporization: 53.5 kJ/mol; (18)Vapour Pressure: 0.00382 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 175.97957; (21)MonoIsotopic Mass: 175.97957; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 10; (24)Complexity: 97.8.
Preparation of 2,6-Dichlorobenzyl alcohol: It can be obtained by 2,6-dichloro-benzaldehyde. This reaction needs reagent LiAlH4 and diethyl ether.
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Uses of 2,6-Dichlorobenzyl alcohol: It is used in the synthesis of pharmaceuticals, dyes, etc. And it can react with ethoxyethene to get 2,6-dichlorobenzyl vinyl ether. This reaction needs reagent mercury(II)trifluoroacetate at ambient temperature. The reaction time is 60 min. The yield is 68%.
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People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cccc(Cl)c1CO
2. InChI:InChI=1/C7H6Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2
3. InChIKey:WKKHCCZLKYKUDN-UHFFFAOYAY
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 556mg/kg (556mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Kiso to Rinsho. Clinical Report. Vol. 15, Pg. 539, 1981. |