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Methyl 3-bromo-5-nitrobenzoate

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Name

Methyl 3-bromo-5-nitrobenzoate

EINECS N/A
CAS No. 6307-87-5 Density 1.674 g/cm3
PSA 72.12000 LogP 2.66710
Solubility N/A Melting Point 70 °C(Solv: ethanol (64-17-5))
Formula C8H6BrNO4 Boiling Point 326.042 °C at 760 mmHg
Molecular Weight 260.044 Flash Point 150.985 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 6307-87-5 (Methyl 3-bromo-5-nitrobenzoate) Hazard Symbols IrritantXi
Synonyms

3-Bromo-5-nitrobenzoicacid methyl ester;Methyl 3-bromo-5-nitrobenzoate;Methyl5-bromo-3-nitrobenzoate;NSC 44296;

Article Data 24

Methyl 3-bromo-5-nitrobenzoate Specification

The CAS register number of Methyl 3-bromo-5-nitrobenzoate is 6307-87-5. It also can be called as Benzoic acid,3-bromo-5-nitro-, methyl ester and the IUPAC name about this chemical is methyl 3-bromo-5-nitrobenzoate. It belongs to the following product categories, such as blocks, Bromides, Carboxes and so on.

Physical properties about Methyl 3-bromo-5-nitrobenzoate are: (1)ACD/LogP: 2.45; (2)ACD/LogD (pH 5.5): 2.448; (3)ACD/LogD (pH 7.4): 2.448; (4)ACD/BCF (pH 5.5): 42.723; (5)ACD/BCF (pH 7.4): 42.723; (6)ACD/KOC (pH 5.5): 511.496; (7)ACD/KOC (pH 7.4): 511.496; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 72.12Å2; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 52.262 cm3; (13)Molar Volume: 155.353 cm3; (14)Polarizability: 20.718x10-24cm3; (15)Surface Tension: 52.463 dyne/cm; (16)Enthalpy of Vaporization: 56.821 kJ/mol; (17)Boiling Point: 326.042 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc(cc(c1)Br)N(=O)=O
(2)InChI: InChI=1/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
(3)InChIKey: DDJCZBFPZLYREP-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
(5)Std. InChIKey: DDJCZBFPZLYREP-UHFFFAOYSA-N

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