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| CAS No.: | 78471-43-9 |
|---|---|
| Name: | METHYL 4-BROMO-2-BROMOMETHYL-BENZOATE |
| Molecular Structure: | |
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| Formula: | C9H8Br2O2 |
| Molecular Weight: | 307.969 |
| Synonyms: | 4-Bromo-2-bromomethylbenzoicacid methyl ester;Methyl 4-bromo-2-(bromomethyl)benzoate; |
| Density: | 1.78 g/cm3 |
| Melting Point: | 76-78℃ |
| Boiling Point: | 364.267 °C at 760 mmHg |
| Flash Point: | 174.103 °C |
| Solubility: | 1.59 |
| PSA: | 26.30000 |
| LogP: | 3.13060 |
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Specification
The Methyl 4-bromo-2-bromomethylbenzoate is an organic compound with the formula C9H8Br2O2. The IUPAC name of this chemical is methyl 4-bromo-2-(bromomethyl)benzoate. With the CAS registry number 78471-43-9, it is also named as benzoic acid, 4-bromo-2-(bromomethyl)-, methyl ester.
Physical properties about Methyl 4-bromo-2-bromomethylbenzoate are: (1)ACD/LogP: 3.31; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 349; (5)ACD/BCF (pH 7.4): 349; (6)ACD/KOC (pH 5.5): 2300; (7)ACD/KOC (pH 7.4): 2300; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.59; (12)Molar Refractivity: 58.364 cm3; (13)Molar Volume: 173.003 cm3; (14)Polarizability: 23.137×10-24cm3; (15)Surface Tension: 46.417 dyne/cm; (16)Density: 1.78 g/cm3; (17)Flash Point: 174.103 °C; (18)Enthalpy of Vaporization: 61.043 kJ/mol; (19)Boiling Point: 364.267 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(Br)cc1CBr
(2)InChI: InChI=1/C9H8Br2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3
(3)InChIKey: SGFACFBLUAWICV-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3
(5)Std. InChIKey: SGFACFBLUAWICV-UHFFFAOYSA-N