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39053-40-2

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Basic Information
CAS No.: 39053-40-2
Name: 3-NITRO-2-METHYL-BENZYLBROMIDE
Article Data: 3
Molecular Structure:
Molecular Structure of 39053-40-2 (3-NITRO-2-METHYL-BENZYLBROMIDE)
Formula: C8H8BrNO2
Molecular Weight: 230.061
Synonyms: 3-NITRO-2-METHYL-BENZYLBROMIDE
Density: 1.564 g/cm3
Melting Point: 42-43 °C
Boiling Point: 311.3 °C at 760 mmHg
Flash Point: 142.1 °C
PSA: 45.82000
LogP: 3.32130
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Specification

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