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Name |
Benzene,1-(bromomethyl)-2-methyl-3-nitro- |
EINECS | N/A |
CAS No. | 39053-40-2 | Density | 1.564 g/cm3 |
PSA | 45.82000 | LogP | 3.32130 |
Solubility | N/A | Melting Point |
42-43 °C |
Formula | C8H8BrNO2 | Boiling Point | 311.3 °C at 760 mmHg |
Molecular Weight | 230.061 | Flash Point | 142.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-NITRO-2-METHYL-BENZYLBROMIDE |
Article Data | 3 |
The Benzene,1-(bromomethyl)-2-methyl-3-nitro- has CAS registry number 39053-40-2. This chemical's molecular formula is C8H8BrNO2 and molecular weight is 230.06. What's more, its systematic name is 1-(bromomethyl)-2-methyl-3-nitrobenzene.
Physical properties of Benzene,1-(bromomethyl)-2-methyl-3-nitro- are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 135.81; (6)ACD/BCF (pH 7.4): 135.81; (7)ACD/KOC (pH 5.5): 1170.49; (8)ACD/KOC (pH 7.4): 1170.49; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 50.27 cm3; (15)Molar Volume: 147 cm3; (16)Polarizability: 19.92×10-24cm3; (17)Surface Tension: 49.1 dyne/cm; (18)Density: 1.564 g/cm3; (19)Flash Point: 142.1 °C; (20)Enthalpy of Vaporization: 53.02 kJ/mol; (21)Boiling Point: 311.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00104 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1cccc(N(=O)=O)c1C
(2)Std. InChI: InChI=1S/C8H8BrNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
(3)Std. InChIKey: KPWVALMTRXELOS-UHFFFAOYSA-N