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Basic Information
CAS No.: 54106-40-0
Name: o-(o-nitrophenoxy)toluene
Article Data: 11
Molecular Structure:
Molecular Structure of 54106-40-0 (o-(o-nitrophenoxy)toluene)
Formula: C13H11NO3
Molecular Weight: 229.235
Synonyms: 2-Methyl-2'-nitrodiphenylether;2-Nitro-2'-methyldiphenyl ether;NSC 131289;
EINECS: 258-977-6
Density: 1.218 g/cm3
Melting Point: 39.5°C
Boiling Point: 323.5 °C at 760 mmHg
Flash Point: 134.7 °C
PSA: 55.05000
LogP: 4.21870
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Specification

The Benzene, 1-methyl-2-(2-nitrophenoxy)-, with the CAS registry number 54106-40-0, is also known as 2-Methylphenyl 2-nitrophenyl ether. And its EINECS registry number is 258-977-6. This chemical's molecular formula is C13H11NO3 and molecular weight is 229.23134. What's more, its IUPAC name is 1-Methyl-2-(2-nitrophenoxy)benzene.

Physical properties about Benzene, 1-methyl-2-(2-nitrophenoxy)- are: (1)ACD/LogP: 4.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.07; (4)ACD/LogD (pH 7.4): 4.07; (5)ACD/BCF (pH 5.5): 733.2; (6)ACD/BCF (pH 7.4): 733.2; (7)ACD/KOC (pH 5.5): 3913.15; (8)ACD/KOC (pH 7.4): 3913.15; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 64.06 cm3; (15)Molar Volume: 188.1 cm3; (16)Polarizability: 25.39×10-24 cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.218 g/cm3; (19)Flash Point: 134.7 °C; (20)Enthalpy of Vaporization: 54.3 kJ/mol; (21)Boiling Point: 323.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000492 mmHg at 25 °C.

Uses of Benzene, 1-methyl-2-(2-nitrophenoxy)-: it is used to produce other chemicals. For example, it is used to produce 2-Bromomethyl-2'-nitrodiphenyl ether. This reaction needs reagents N-Bromosuccinimide (NBS) and Benzoyl perchloride by heating. Meanwhile, it needs solvent CCl4. The reaction time is 30 hours. The yield is about 59.8 %.

Benzene, 1-methyl-2-(2-nitrophenoxy)- can be used to produce 2-Bromomethyl-2'-nitrodiphenyl ether.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2c(Oc1ccccc1C)cccc2
(2) InChI: InChI=1/C13H11NO3/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3
(3) InChIKey: GIPFZNBCINBEIJ-UHFFFAOYAL