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| CAS No.: | 18982-54-2 |
|---|---|
| Name: | 2-Bromobenzyl alcohol |
| Article Data: | 148 |
| Molecular Structure: | |
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| Formula: | C7H7BrO |
| Molecular Weight: | 187.036 |
| Synonyms: | Benzylalcohol, o-bromo- (6CI,8CI);1-Bromo-2-(hydroxymethyl)benzene;2-Bromobenzenemethanol;2-Bromophenylmethanol;2-Hydroxymethyl-1-bromobenzene;o-Bromobenzyl alcohol; |
| EINECS: | 242-719-4 |
| Density: | 1.565 g/cm3 |
| Melting Point: | 78-80 ºC |
| Boiling Point: | 261.8 ºC at 760 mmHg |
| Flash Point: | 112.1 ºC |
| Appearance: | white to beige crystalline powder or needles |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 52/53-22 |
| Safety: | 24/25 |
| PSA: | 20.23000 |
| LogP: | 1.94140 |
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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%.
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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%.
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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