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| CAS No.: | 98-22-6 |
|---|---|
| Name: | 2,6-DIBROMO-4-TERT-BUTYL-PHENOL |
| Molecular Structure: | |
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| Formula: | C10H12Br2O |
| Molecular Weight: | 308.013 |
| Synonyms: | Phenol,2,6-dibromo-4-tert-butyl- (6CI,7CI,8CI);2,6-Dibromo-4-tert-butylphenol;NSC74538; |
| Density: | 1.647g/cm3 |
| Melting Point: | 70-71℃ |
| Boiling Point: | 255.5 °C at 760mmHg |
| Flash Point: | 108.3 °C |
| PSA: | 20.23000 |
| LogP: | 4.21470 |
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Specification
The IUPAC name of this chemical is 2,6-dibromo-4-tert-butylphenol. With the CAS registry number 98-22-6, it is also named as Phenol, 2,6-dibromo-4- (1,1-dimethylethyl)-. The formula is C10H12Br2O and molecular weight is 308.00968. Additionally, it should be avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.10; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 9.23 ?2; (7)Index of Refraction: 1.576; (8)Molar Refractivity: 61.9 cm3; (9)Molar Volume: 186.9 cm3; (10)Polarizability: 24.53×10-24 cm3; (11)Surface Tension: 40.4 dyne/cm; (12)Enthalpy of Vaporization: 51.29 kJ/mol; (13)Vapour Pressure: 0.0101 mmHg at 25°C; (14)Rotatable Bond Count: 1; (15)Tautomer Count: 2; (16)Exact Mass: 307.923444; (17)MonoIsotopic Mass: 305.92549; (18)Topological Polar Surface Area: 20.2; (19)Heavy Atom Count: 13; (20)Complexity: 164.
Preparation of 2,6-Dibromo-4-tert-butylphenol: It can be obtained by 4-tert-butyl-phenol. This reaction needs reagent bromine at temperature of 100 °C.
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Uses of 2,6-Dibromo-4-tert-butylphenol: It can be used in organic synthesis. For example: it reacts with sulfuric acid dimethyl ester to get 1,3-dibromo-5-tert-butyl-2-methoxy-benzene. This reaction needs reagent NaOH.
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People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cc(cc(Br)c1O)C(C)(C)C
2. InChI:InChI=1/C10H12Br2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,1-3H3
3. InChIKey:RZYQECXFRLRRJY-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C10H12Br2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,1-3H3
5. Std. InChIKey:RZYQECXFRLRRJY-UHFFFAOYSA-N