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CAS No.: | 5424-43-1 |
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Name: | 1-Bromo-2,3-dimethoxybenzene |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H9BrO2 |
Molecular Weight: | 217.062 |
Synonyms: | 1-Bromo-2,3-dimethoxybenzene;NSC 12214;NSC 123868; |
Density: | 1.412 g/cm3 |
Melting Point: | 35-36 °C |
Boiling Point: | 228.1 °C at 760 mmHg |
Flash Point: | 89.5 °C |
Appearance: | yellow crystal |
PSA: | 18.46000 |
LogP: | 2.46630 |
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This chemical is called 1-Bromo-2,3-dimethoxybenzene, and it can also be named as benzene, 1-bromo-2,3-dimethoxy-. With the molecular formula of C8H9BrO2, its molecular weight is 217.06. The CAS registry number of this chemical is 5424-43-1, and it's often used as pharmaceutical intermediates. In addition, this chemical should be stored sealed at the temperature of -20 °C.
Other characteristics of the 1-Bromo-2,3-dimethoxybenzene can be summarised as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.5; (6)ACD/BCF (pH 7.4): 60.5; (7)ACD/KOC (pH 5.5): 656.15; (8)ACD/KOC (pH 7.4): 656.15; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 47.3 cm3; (15)Molar Volume: 153.6 cm3; (16)Polarizability: 18.75×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 1.412 g/cm3; (19)Flash Point: 89.5 °C; (20)Enthalpy of Vaporization: 44.58 kJ/mol; (21)Boiling Point: 228.1 °C at 760 mmHg; (22)Vapour Pressure: 0.113 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Brc1cccc(OC)c1OC
2.InChI: InChI=1/C8H9BrO2/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5H,1-2H3
3.InChIKey: UCEJNFOIRGNMKV-UHFFFAOYAV