Identification and Related Records
- 【CAS Registry number】
Benzylalcohol, 2,4-dichloro- (6CI,7CI,8CI)
- 【Molecular Formula】
- C7H6Cl2O (Products with the same molecular formula)
Chemical and Physical Properties
- 【Storage temp】
- Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
- 【Computed Properties】
- Molecular Weight:177.02794 [g/mol]
Rotatable Bond Count:1
Topological Polar Surface Area:20.2
Heavy Atom Count:10
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:4
Safety and Handling
- Hazard Codes:Xi
36/37/38:Irritating to eyes, respiratory system and skin
24/25:Avoid contact with skin and eyes
The IUPAC name of 2,4-Dichlorobenzyl alcohol is (2,4-dichlorophenyl)methanol. With the CAS registry number 1777-82-8, it is also named as Benzenemethanol, 2,4-dichloro-. The product's categories are Benzhydrols, Benzyl & Special Alcohols; Alcohols; C7 to C8; Oxygen Compounds. It is white to light yellow crystal 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: 108.
Preparation of 2,4-Dichlorobenzyl alcohol: It can be obtained by 2,4-dichloro-benzaldehyde. This reaction needs reagent NiCl2 and NaBH4 and solvent tetrahydrofuran at temperature of 20 °C. The reaction time is 5 min. The yield is 81 %.
Uses of 2,4-Dichlorobenzyl alcohol: It is used as pharmaceutical intermediate. And it can react with 3-chloro-quinoxalin-2-ylamineto get 3-(2,4-dichloro-benzyloxy)-quinoxalin-2-ylamine. This reaction which is Etherification needs reagent NaH and solvent dioxane by heating. The reaction time is 1 hours. The yield is 31%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.