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| CAS No.: | 188813-07-2 |
|---|---|
| Name: | Methyl 3-bromo-5-iodobenzoate |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C8H6BrIO2 |
| Molecular Weight: | 340.943 |
| Synonyms: | 3-Bromo-5-iodobenzoicacid methyl ester;Methyl 3-bromo-5-iodobenzoate;Methyl 5-bromo-3-iodobenzoate; |
| Density: | 2.059 g/cm3 |
| Melting Point: | 62.0-63.0 °C |
| Boiling Point: | 334.458 °C at 760 mmHg |
| Flash Point: | 156.075 °C |
| Appearance: | white crystal powder |
| PSA: | 26.30000 |
| LogP: | 2.84030 |
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Specification
The Benzoic acid,3-bromo-5-iodo-, methyl ester, with the CAS registry number 188813-07-2, is also known as 3-Bromo-5-iodobenzoicacid methyl ester. It belongs to the product categories of Acids & Esters; Bromine Compounds; Iodine Compounds. This chemical's molecular formula is C8H6BrIO2 and molecular weight is 340.9405. What's more, its systematic name is Methyl 3-bromo-5-iodobenzoate.
Physical properties about Benzoic acid,3-bromo-5-iodo-, methyl ester: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 638; (6)ACD/BCF (pH 7.4): 638; (7)ACD/KOC (pH 5.5): 3542; (8)ACD/KOC (pH 7.4): 3542; (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)Surface Tension: 49.06 dyne/cm; (17)Density: 2.059 g/cm3; (18)Flash Point: 156.075 °C; (19)Enthalpy of Vaporization: 57.742 kJ/mol; (20)Boiling Point: 334.458 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Ic1cc(cc(Br)c1)C(=O)OC
(2) InChI: InChI=1/C8H6BrIO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
(3) InChIKey: WUSQONUPNHFBOU-UHFFFAOYAP