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CAS No.: | 52488-28-5 |
---|---|
Name: | 3-BROMO-5-NITROTOLUENE |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C7H6BrNO2 |
Molecular Weight: | 216.034 |
Synonyms: | Toluene,3-bromo-5-nitro- (6CI,7CI); |
EINECS: | 257-955-3 |
Density: | 1.615 g/cm3 |
Melting Point: | 68-72 °C |
Boiling Point: | 269.5 °C at 760 mmHg |
Flash Point: | 120 °C |
Hazard Symbols: | Xi |
PSA: | 45.82000 |
LogP: | 3.18890 |
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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