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3-Bromo-5-nitrotoluene

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Name

3-Bromo-5-nitrotoluene

EINECS 257-955-3
CAS No. 52488-28-5 Density 1.615 g/cm3
PSA 45.82000 LogP 3.18890
Solubility N/A Melting Point 68-72 °C
Formula C7H6BrNO2 Boiling Point 269.5 °C at 760 mmHg
Molecular Weight 216.034 Flash Point 120 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 52488-28-5 (3-BROMO-5-NITROTOLUENE) Hazard Symbols IrritantXi
Synonyms

Toluene,3-bromo-5-nitro- (6CI,7CI);

Article Data 20

3-Bromo-5-nitrotoluene Specification

The Benzene,1-bromo-3-methyl-5-nitro-, with CAS registry number 52488-28-5, belongs to the following product categories: (1)Blocks; (2)Bromides; (3)NitroCompounds. It has the systematic name of 1-bromo-3-methyl-5-nitrobenzene. And the chemical formula of this chemical is C7H6BrNO2.

Physical properties of Benzene,1-bromo-3-methyl-5-nitro-: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 109.09; (6)ACD/BCF (pH 7.4): 109.09; (7)ACD/KOC (pH 5.5): 1000.56; (8)ACD/KOC (pH 7.4): 1000.56; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 45.31 cm3; (15)Molar Volume: 133.7 cm3; (16)Polarizability: 17.96×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Enthalpy of Vaporization: 48.72 kJ/mol; (19)Vapour Pressure: 0.012 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc([N+]([O-])=O)cc(c1)C
(2)InChI: InChI=1/C7H6BrNO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3
(3)InChIKey: MWFDNXJPZUOTJB-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H6BrNO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3
(5)Std. InChIKey: MWFDNXJPZUOTJB-UHFFFAOYSA-N

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