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| CAS No.: | 591-20-8 |
|---|---|
| Name: | 3-Bromophenol |
| Article Data: | 72 |
| Molecular Structure: | |
|
|
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| Formula: | C6H5BrO |
| Molecular Weight: | 173.009 |
| Synonyms: | m-Bromophenol;UNII-VMU0X6956Y;Phenol, 3-bromo-; |
| EINECS: | 209-706-5 |
| Density: | 1.662 g/cm3 |
| Melting Point: | 30-32 °C |
| Boiling Point: | 235.5 °C at 760 mmHg |
| Flash Point: | 91.1 °C |
| Solubility: | Soluble in ether, ethanol and chloroform, insoluble in water |
| Appearance: | Colorless crystal |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-22-20/21/22 |
| Safety: | 26-36/39-36/37/39-36 |
| PSA: | 20.23000 |
| LogP: | 2.15470 |
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- Total:25 Page 1 of 1 1
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Specification
The 3-Bromophenol with CAS registry number of 591-20-8 is also known as m-Bromophenol. The IUPAC name and product name are the same. It belongs to product categories of Aromatic Phenols; Phenol&Thiophenol&Mercaptan; Aromatics Compounds; Bromine Compounds; Phenols; Aromatics; Inhibitors; Organic Building Blocks; Oxygen Compounds. Its EINECS registry number is 209-706-5. In addition, the formula is C6H5BrO and the molecular weight is 173.00. This chemical is a colorless crystal that may cause damage to health and may cause inflammation to the skin or other mucous membranes. This chemical is used as organic synthesis intermediate, solvent and should be stored in sealed containers without light.
Physical properties about 3-Bromophenol are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 58.7; (6)ACD/BCF (pH 7.4): 57.28; (7)ACD/KOC (pH 5.5): 642.07; (8)ACD/KOC (pH 7.4): 626.5; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 35.82 cm3; (14)Molar Volume: 104 cm3; (15)Surface Tension: 47.2 dyne/cm; (16)Density: 1.662 g/cm3; (17)Flash Point: 91.1 °C; (18)Enthalpy of Vaporization: 49.14 kJ/mol; (19)Boiling Point: 235.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0326 mmHg at 25 °C.
Preparation of 3-Bromophenol: it is prepared by diazotization, bromination reaction of m-aminool. Firstly, m-aminool is dissolved in sulfuric acid, cooled to 10 °C. Then adding aqueous solution of sodium nitrite to the solution for diazotization reaction. Secondly, filtrate is hydrolyzed with CuBr after filtration. At last, collecting steamed liquid and product is obtained by filtration, extraction, drying and distillation.
Uses of 3-Bromophenol: it is used to produce benzoic acid-(3-bromo-phenyl ester) by reaction with benzoyl chloride. The reaction occurs with reagent triethylamine and solvent CH2Cl2 at the temperature of 20 °C for 30 minutes. The yield is about 75%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Furthermore, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. Avoid contact with skin and eyes. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=CC(=C1)Br)O
2. InChI: InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H
3. InChIKey: MNOJRWOWILAHAV-UHFFFAOYSA-N