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| CAS No.: | 885519-05-1 |
|---|---|
| Name: | Methyl 3-bromo-2-methyl-5-nitrobenzoate |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H8BrNO4 |
| Molecular Weight: | 274.071 |
| Synonyms: | 3-Bromo-2-methyl-5-nitromethyl benzoate;methyl3-bromo-2-methyl-5-nitrobenzoate; |
| Density: | 1.597 g/cm3 |
| Boiling Point: | 344.822 °C at 760 mmHg |
| Flash Point: | 162.343 °C |
| PSA: | 72.12000 |
| LogP: | 2.97550 |
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- Total:24 Page 1 of 1 1
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Specification
The Methyl 3-bromo-2-methyl-5-nitrobenzoate is an organic compound with the formula C9H8BrNO4. With the CAS registry number 885519-05-1, the systematic name of this chemical is methyl 3-bromo-2-methyl-5-nitrobenzoate.
Physical properties about Methyl 3-bromo-2-methyl-5-nitrobenzoate are: (1)ACD/LogP: 2.83; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 74; (5)ACD/BCF (pH 7.4): 74; (6)ACD/KOC (pH 5.5): 760; (7)ACD/KOC (pH 7.4): 760; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 72.12 Å2; (11)Index of Refraction: 1.58; (12)Molar Refractivity: 57.087 cm3; (13)Molar Volume: 171.628 cm3; (14)Polarizability: 22.631×10-24cm3; (15)Surface Tension: 49.721 dyne/cm; (16)Density: 1.597 g/cm3; (17)Flash Point: 162.343 °C; (18)Enthalpy of Vaporization: 58.883 kJ/mol; (19)Boiling Point: 344.822 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(cc(cc1Br)N(=O)=O)C(=O)OC
(2)InChI: InChI=1/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(11(13)14)4-8(5)10/h3-4H,1-2H3
(3)InChIKey: KHYSOGYKNCNXIS-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H8BrNO4/c1-5-7(9(12)15-2)3-6(11(13)14)4-8(5)10/h3-4H,1-2H3
(5)Std. InChIKey: KHYSOGYKNCNXIS-UHFFFAOYSA-N