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CAS No.: | 116-69-8 |
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Name: | 3-bromophthalic acid |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C8H5BrO4 |
Molecular Weight: | 245.029 |
Synonyms: | 3-Bromophthalic acid;Phthalicacid, 3-bromo- (6CI,7CI,8CI); |
Density: | 1.875 g/cm3 |
Melting Point: | 183-184ºC |
Boiling Point: | 408.8 °C at 760 mmHg |
Flash Point: | 201.1 °C |
PSA: | 74.60000 |
LogP: | 1.84550 |
The 1, 2-Benzenedicarboxylicacid, 3-bromo-, with the CAS registry number of 116-69-8, is also known as 3-Bromophthalic acid. This chemical's molecular formula is C8H5BrO4 and molecular weight is 245.0269. What's more, its systematic name is called 3-Bromobenzene-1, 2-dicarboxylic acid.
Physical properties about 1, 2-Benzenedicarboxylicacid, 3-bromo- are: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.58; (4)ACD/LogD (pH 7.4): -3.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 47.8 cm3; (15)Molar Volume: 130.6 cm3; (16)Surface Tension: 73 dyne/cm; (17)Density: 1.875 g/cm3; (18)Flash Point: 201.1 °C; (19)Enthalpy of Vaporization: 69.69 kJ/mol; (20)Boiling Point: 408.8 °C at 760 mmHg; (21)Vapour Pressure: 2.04E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c(cccc1Br)C(=O)O
(2) InChI: InChI=1/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
(3) InChIKey: OIGFNQRFPUUACU-UHFFFAOYAC