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| CAS No.: | 87808-49-9 |
|---|---|
| Name: | METHYL 2-BROMO-4-METHYLBENZOATE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | 2-Bromo-4-methylbenzoicacid methyl ester;Methyl 2-bromo-4-methylbenzoate; |
| Density: | 1.434 g/cm3 |
| Boiling Point: | 264.825 °C at 760 mmHg |
| Flash Point: | 113.962 °C |
| PSA: | 26.30000 |
| LogP: | 2.54410 |
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Specification
This chemical is called Benzoic acid, 2-bromo-4-methyl-, methyl ester, and its systematic name is Methyl 2-bromo-4-methylbenzoate. With the molecular formula of C9H9BrO2, its molecular weight is 229.07. The CAS registry number of this chemical is 87808-49-9.
Other characteristics of the Benzoic acid, 2-bromo-4-methyl-, methyl ester can be summarised as followings: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 160; (6)ACD/BCF (pH 7.4): 160; (7)ACD/KOC (pH 5.5): 1318; (8)ACD/KOC (pH 7.4): 1318; (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: 1.545; (14)Molar Refractivity: 50.541 cm3; (15)Molar Volume: 159.786 cm3; (16)Polarizability: 20.036×10-24cm3; (17)Surface Tension: 39.376 dyne/cm; (18)Density: 1.434 g/cm3; (19)Flash Point: 113.962 °C; (20)Enthalpy of Vaporization: 50.272 kJ/mol; (21)Boiling Point: 264.825 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Cc1ccc(c(c1)Br)C(=O)OC
2.InChI: InChI=1/C9H9BrO2/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5H,1-2H3
3.InChIKey: DJTUYAFJAGLQCK-UHFFFAOYAB