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| CAS No.: | 1736-87-4 | ||||
|---|---|---|---|---|---|
| Name: | 3-FLUORO-6-NITRO-O-XYLENE | ||||
| Article Data: | 2 | ||||
| Molecular Structure: | |||||
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| Formula: | C8H8FNO2 | ||||
| Molecular Weight: | 169.155 | ||||
| Synonyms: | o-Xylene,3-fluoro-6-nitro- (7CI,8CI);2,3-Dimethyl-4-fluoro-1-nitrobenzene;2,3-Dimethyl-4-fluoronitrobenzene; | ||||
| Density: | 1.09g/cm3 | ||||
| Melting Point: | 39-42℃ | ||||
| Boiling Point: | 155.2°Cat760mmHg | ||||
| Flash Point: | 36.3°C | ||||
| Hazard Symbols: |
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| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
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| Safety: |
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| PSA: | 45.82000 | ||||
| LogP: | 2.87390 | ||||
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Specification
The 3-Fluoro-6-nitro-1,2-dimethylbenzene, with the cas registry number 1736-87-4, has the systematic name of Benzene, 1-fluoro-2,3-dimethyl-4-nitro-. And the molecular fomula of the chemical is C8H8FNO2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72 ; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 45.82 Å2; (9)Index of Refraction: 1.527; (10)Molar Refractivity: 42.44 cm3; (11)Molar Volume: 138 cm3; (12)Polarizability: 16.82×10-24cm3; (13)Surface Tension: 39.1 dyne/cm; (14)Density: 1.225 g/cm3; (15)Flash Point: 105.2 °C; (16)Enthalpy of Vaporization: 46.78 kJ/mol; (17)Boiling Point: 250.3 °C at 760 mmHg; (18)Vapour Pressure: 0.0346 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1c(ccc(F)c1C)[N+]([O-])=O
(2)InChI: InChI=1/C8H8FNO2/c1-5-6(2)8(10(11)12)4-3-7(5)9/h3-4H,1-2H3
(3)InChIKey: GLDMIZKOJPVEIV-UHFFFAOYAA