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| CAS No.: | 161796-10-7 |
|---|---|
| Name: | 5-TERT-BUTYL METHYLISOPHTHALATE |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C9H7BrO4 |
| Molecular Weight: | 259.056 |
| Synonyms: | 5-Bromoisophthalic acid monomethyl ester;3-Bromo-5-(methoxycarbonyl)benzoicacid;1,3-Benzenedicarboxylicacid, 5-bromo-, monomethyl ester (9CI); |
| Density: | 1.66g/cm3 |
| Melting Point: | 191-193 °C |
| Boiling Point: | 385.271 °C at 760 mmHg |
| Flash Point: | 186.806 °C |
| PSA: | 63.60000 |
| LogP: | 1.93390 |
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Specification
The 1,3-Benzenedicarboxylicacid, 5-bromo-, 1-methyl ester, with CAS registry number 161796-10-7, has the systematic name of 3-bromo-5-(methoxycarbonyl)benzoic acid. Besides this, it is also called 5-tert-butyl methylisophthalate. And the chemical formula of this chemical is C9H7BrO4.
Physical properties of 1,3-Benzenedicarboxylicacid, 5-bromo-, 1-methyl ester: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 63.6 Å2; (12)Index of Refraction: 1.59; (13)Molar Refractivity: 52.646 cm3; (14)Molar Volume: 156.04 cm3; (15)Polarizability: 20.871×10-24cm3; (16)Surface Tension: 54.899 dyne/cm; (17)Density: 1.66 g/cm3; (18)Flash Point: 186.806 °C; (19)Enthalpy of Vaporization: 66.879 kJ/mol; (20)Boiling Point: 385.271 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(cc(Br)c1)C(O)=O
(2)InChI: InChI=1/C9H7BrO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
(3)InChIKey: QIXJVAGZPJKDGY-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H7BrO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
(5)Std. InChIKey: QIXJVAGZPJKDGY-UHFFFAOYSA-N