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5367-26-0

Basic Information
CAS No.: 5367-26-0
Name: Benzene,1-chloro-3-methyl-2-nitro-
Article Data: 9
Cas Database
Molecular Structure:
Molecular Structure of 5367-26-0 (Benzene,1-chloro-3-methyl-2-nitro-)
Formula: C7H6ClNO2
Molecular Weight: 171.583
Synonyms: Toluene,3-chloro-2-nitro- (7CI,8CI);2-Chloro-6-methyl-1-nitrobenzene;2-Nitro-3-chlorotoluene;3-Chloro-2-nitrotoluene;6-Methyl-2-chloro-1-nitrobenzene;
EINECS: 226-354-8
Density: 1.324g/cm3
Melting Point: 22-23 °C
Boiling Point: 251.9 °C at 760 mmHg
Flash Point: 106.2 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 45.82000
LogP: 3.07980
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Specification

The Benzene,1-chloro-3-methyl-2-nitro-, with CAS registry number 5367-26-0, belongs to the following product categories: (1)Aromatic Hydrocarbons (substituted) & Derivatives; (2)Halogen toluene. It has the systematic name of 1-chloro-3-methyl-2-nitrobenzene. What's more, its EINECS is 226-354-8.

Physical properties of Benzene,1-chloro-3-methyl-2-nitro-: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 78.44; (6)ACD/BCF (pH 7.4): 78.44; (7)ACD/KOC (pH 5.5): 790.17; (8)ACD/KOC (pH 7.4): 790.17; (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: 1.57; (14)Molar Refractivity: 42.51 cm3; (15)Molar Volume: 129.5 cm3; (16)Polarizability: 16.85×10-24cm3; (17)Surface Tension: 45.4 dyne/cm; (18)Enthalpy of Vaporization: 46.95 kJ/mol; (19)Vapour Pressure: 0.0317 mmHg at 25°C.

Uses of Benzene,1-chloro-3-methyl-2-nitro-: it can be used to produce 5-methyl-1-[3-(3-methyl-2-nitro-phenylsulfanyl)-propyl]-4-phenyl-1H-imidazole. This reaction will need reagent potassium tert-butoxide. The reaction time is 1 hour(s) with reaction temperature of 50℃. The yield is about 31%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(cccc1Cl)C
(2)InChI: InChI=1/C7H6ClNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
(3)InChIKey: JLDKNVUJLUGIBQ-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
(5)Std. InChIKey: JLDKNVUJLUGIBQ-UHFFFAOYSA-N