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CAS No.: | 181765-86-6 |
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Name: | METHYL 5-BROMO-2-IODOBENZOATE |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C8H6BrIO2 |
Molecular Weight: | 340.943 |
Synonyms: | 5-Bromo-2-iodobenzoicacid methyl ester; |
Density: | 2.059 g/cm3 |
Melting Point: | 45-49 °C(lit.) |
Boiling Point: | 307.128 °C at 760 mmHg |
Flash Point: | 139.546 °C |
Hazard Symbols: | T |
Risk Codes: | 25 |
Safety: | 45 |
Transport Information: | UN 2811 |
PSA: | 26.30000 |
LogP: | 2.84030 |
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This chemical is called Benzoic acid, 5-bromo-2-iodo-, methyl ester, and its CAS registry number is 340.94. With the molecular formula of C8H6BrIO2, its molecular weight is 340.94. Additionally, its product categories are Acids & Esters; Bromine Compounds; Iodine Compounds; C8 to C9; Carbonyl Compounds; Esters.
Other characteristics of the Benzoic acid, 5-bromo-2-iodo-, methyl ester can be summarised as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 206; (6)ACD/BCF (pH 7.4): 206; (7)ACD/KOC (pH 5.5): 1579; (8)ACD/KOC (pH 7.4): 1579; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 58.623 cm3; (15)Molar Volume: 165.584 cm3; (16)Polarizability: 23.24×10-24cm3; (17)Surface Tension: 49.06 dyne/cm; (18)Density: 2.059 g/cm3; (19)Flash Point: 139.546 °C; (20)Enthalpy of Vaporization: 54.77 kJ/mol; (21)Boiling Point: 307.128 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is toxic if swallowed. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
1.SMILES: Ic1c(C(=O)OC)cc(Br)cc1
2.InChI: InChI=1/C8H6BrIO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
3.InChIKey: CJRHLSZJEFJDLA-UHFFFAOYAV