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2-Bromobenzyl alcohol

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Name

2-Bromobenzyl alcohol

EINECS 242-719-4
CAS No. 18982-54-2 Density 1.565 g/cm3
PSA 20.23000 LogP 1.94140
Solubility N/A Melting Point 78-80 ºC
Formula C7H7BrO Boiling Point 261.8 ºC at 760 mmHg
Molecular Weight 187.036 Flash Point 112.1 ºC
Transport Information N/A Appearance white to beige crystalline powder or needles
Safety 24/25 Risk Codes 52/53-22
Molecular Structure Molecular Structure of 18982-54-2 (2-Bromobenzyl alcohol) Hazard Symbols IrritantXi
Synonyms

Benzylalcohol, o-bromo- (6CI,8CI);1-Bromo-2-(hydroxymethyl)benzene;2-Bromobenzenemethanol;2-Bromophenylmethanol;2-Hydroxymethyl-1-bromobenzene;o-Bromobenzyl alcohol;

Article Data 148

2-Bromobenzyl alcohol Specification

The IUPAC name of Benzenemethanol,2-bromo- is (2-bromophenyl)methanol. With the CAS registry number 18982-54-2, it is also named as Benzyl alcohol, o-bromo-. The product's categories are Aromatics; Benzhydrols, Benzyl & Special Alcohols; Alcohol; Alcohols; Bromine Compounds; C7 to C8; Oxygen Compounds. It is white to beige crystalline powder or needle which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the ventilate and dry place. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 13.89; (6)ACD/BCF (pH 7.4): 13.89; (7)ACD/KOC (pH 5.5): 228.89; (8)ACD/KOC (pH 7.4): 228.89; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 40.39 cm3; (14)Molar Volume: 119.4 cm3; (15)Polarizability: 16.01×10-24 cm3; (16)Surface Tension: 46.1 dyne/cm; (17)Enthalpy of Vaporization: 52.78 kJ/mol; (18)Vapour Pressure: 0.00572 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 185.968027; (21)MonoIsotopic Mass: 185.968027; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 9; (24)Complexity: 85.

Preparation of Benzenemethanol,2-bromo-: It can be obtained by 2-bromo-benzoic acid methyl ester. This reaction needs reagent NaBH4, ZnCl2, N,N-dimethylaniline and solvent tetrahydrofuran by heating. The reaction time is 2 hours. The yield is 89%.

Uses of Benzenemethanol,2-bromo-: It can react with 3,4-dihydro-2H-pyran to get 2-(2-bromo-benzyloxy)-tetrahydro-pyran. This reaction needs reagent conc. hydrochloric acid at ambient temperature. The reaction time is 10 hours. The yield is 94%. 

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccccc1CO
2. InChI:InChI=1/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 
3. InChIKey:IOWGHQGLUMEZKG-UHFFFAOYAE

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