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717880-58-5

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Basic Information
CAS No.: 717880-58-5
Name: 2-Bromo-5-iodobenzoic acid methyl ester
Article Data: 4
Molecular Structure:
Molecular Structure of 717880-58-5 (2-Bromo-5-iodobenzoic acid methyl ester)
Formula: C8H6BrIO2
Molecular Weight: 340.943
Synonyms: Benzoic acid, 2-bromo-5-iodo-, methyl ester;
Density: 2.059 g/cm3
Boiling Point: 328.535 °C at 760 mmHg
Flash Point: 152.493 °C
PSA: 26.30000
LogP: 2.84030
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Specification

The 2-Bromo-5-iodobenzoic acid methyl ester, with the CAS registry number 717880-58-5, is also known as Benzoic acid, 2-bromo-5-iodo-, methyl ester. This chemical's molecular formula is C8H6BrIO2 and molecular weight is 340.9405. What's more, its systematic name is Methyl 2-bromo-5-iodo-benzoate.

Physical properties about 2-Bromo-5-iodobenzoic acid methyl ester are: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.869; (4)ACD/LogD (pH 7.4): 3.869; (5)ACD/BCF (pH 5.5): 513.287; (6)ACD/BCF (pH 7.4): 513.287; (7)ACD/KOC (pH 5.5): 3031.648; (8)ACD/KOC (pH 7.4): 3031.648; (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: 23.24×10-24 cm3; (17)Surface Tension: 49.06 dyne/cm; (18)Density: 2.059 g/cm3; (19)Flash Point: 152.493 °C; (20)Enthalpy of Vaporization: 57.094 kJ/mol; (21)Boiling Point: 328.535 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)c1cc(ccc1Br)I
(2) InChI: InChI=1/C8H6BrIO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
(3) InChIKey: ADOJHDXDOIEMNB-UHFFFAOYAJ