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CAS No.: | 104865-88-5 |
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Name: | TRIMETHYL 4-BROMOORTHOBENZOATE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H13BrO3 |
Molecular Weight: | 261.115 |
Synonyms: | Trimethyl 4-bromoorthobenzoate; |
Density: | 1.364 g/cm3 |
Boiling Point: | 255.9 °C at 760 mmHg |
Flash Point: | 100.8 °C |
PSA: | 27.69000 |
LogP: | 2.49860 |
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The Benzene, 1-bromo-4-(trimethoxymethyl)-, with the CAS registry number 104865-88-5, is also known as Trimethyl 4-bromoorthobenzoate. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C10H13BrO3 and molecular weight is 261.11. What's more, its IUPAC name is 1-Bromo-4-(trimethoxymethyl)benzene.
Physical properties about Benzene, 1-bromo-4-(trimethoxymethyl)- are: (1)ACD/LogP: 4.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.47; (4)ACD/LogD (pH 7.4): 4.47; (5)ACD/BCF (pH 5.5): 1480.65; (6)ACD/BCF (pH 7.4): 1480.65; (7)ACD/KOC (pH 5.5): 6471.54; (8)ACD/KOC (pH 7.4): 6471.54; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 57.56 cm3; (15)Molar Volume: 191.3 cm3; (16)Polarizability: 22.82×10-24 cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.364 g/cm3; (19)Flash Point: 100.8 °C; (20)Enthalpy of Vaporization: 47.34 kJ/mol; (21)Boiling Point: 255.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0255 mmHg at 25 °C.
Preparation of Benzene, 1-bromo-4-(trimethoxymethyl)-: this chemical is prepared by reaction of p-Bromobenzaldehyde dimethyl acetal with Methanol. This reaction needs reagents 0.2 M LiClO4 and NaOMe. Meanwhile, it needs catalyst Tris(2, 4-dibromophenyl)amine and solvent CH2Cl2. The yield is about 95.1 %.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(cc1)C(OC)(OC)OC
(2) InChI: InChI=1/C10H13BrO3/c1-12-10(13-2,14-3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
(3) InChIKey: CFOZPJJVBOHJPL-UHFFFAOYAI