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CAS No.: | 52414-98-9 |
---|---|
Name: | 4-BROMO-2-METHYL-1-NITROBENZENE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C7H6BrNO2 |
Molecular Weight: | 216.034 |
Synonyms: | Toluene,5-bromo-2-nitro- (6CI,7CI);3-Bromo-6-nitrotoluene;4-Bromo-2-methyl-1-nitrobenzene;4-Bromo-6-methylnitrobenzene;5-Bromo-1-methyl-2-nitrobenzene;5-Bromo-2-nitrotoluene; |
EINECS: | 230-481-4 |
Density: | 1.615 g/cm3 |
Melting Point: | 53-55ºC |
Boiling Point: | 265.4 ºC at 760 mmHg |
Flash Point: | 114.3 ºC |
Hazard Symbols: | R20/21/22:; R36/37/38:; |
Risk Codes: | Xn:Harmful; "> Xn:Harmful; |
PSA: | 45.82000 |
LogP: | 3.18890 |
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The 3-Bromo-6-nitrotoluene, with the CAS registry number 52414-98-9, is also known as 3-Bromo-6-nitrotoluene. This chemical's molecular formula is C7H6BrNO2 and formula weight is 216.03. What's more, its IUPAC name is 4-bromo-2-methyl-1-nitrobenzene.
Physical properties of 3-Bromo-6-nitrotoluene are: (1)ACD/LogP: 3.01; (2)ACD/LogD (pH 5.5): 3.01; (3)ACD/LogD (pH 7.4): 3.01; (4)ACD/BCF (pH 5.5): 114.2; (5)ACD/BCF (pH 7.4): 114.2; (6)ACD/KOC (pH 5.5): 1033.91; (7)ACD/KOC (pH 7.4): 1033.91; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 45.82 Å2; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 45.31 cm3; (14)Molar Volume: 133.7 cm3; (15)Surface Tension: 47.3 dyne/cm; (16)Density: 1.615 g/cm3; (17)Flash Point: 114.3 °C ; (18)Enthalpy of Vaporization: 48.3 kJ/mol; (19)Boiling Point: 265.4 °C at 760 mmHg; (20)Vapour Pressure: 0.015 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=CC(=C1)Br)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H6BrNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
(3)InChIKey: PAHAIHXVVJMZKU-UHFFFAOYSA-N