Basic information
- Name:
Benzene,1,2,3,4,5-pentafluoro-6-nitro-
- Superlist Name:
- Pentafluoronitrobenzene
- CAS No.:
880-78-4
- Molecular Structure:
- Formula:
- C6F5NO2
- Molecular Weight:
- 213.0617
- Synonyms:
- Benzene,pentafluoronitro- (6CI,7CI,8CI,9CI);1,2,3,4,5-Pentafluoro-6-nitrobenzene;Nitropentafluorobenzene;Pentafluoronitrobenzene;Perfluoronitrobenzene;
- EINECS:
- 212-915-4
- Density:
- 1.741 g/cm3
- Boiling Point:
- 159.5 °C at 760 mmHg
- Flash Point:
- 90.6 °C
- Appearance:
- Clear colorless to light yellow liquid
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36/37/39 Details
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Specification
The CAS register number of Pentafluoronitrobenzene is 880-78-4. It also can be called as Benzene, 1,2,3,4,5-pentafluoro-6-nitro- and the IUPAC name about this chemical is 1,2,3,4,5-pentafluoro-6-nitrobenzene. The molecular formula about this chemical is C6F5NO2 and the molecular weight is 213.06. It belongs to the following product categories, such as Nitro Compounds; Nitrogen Compounds; Organic Building Blocks and so on. This chemical can be used as intermediate of pharmaceuticals, pesticides and liquid crystals.
Physical properties about Pentafluoronitrobenzene are: (1)ACD/LogP: 1.11; (2)ACD/LogD (pH 5.5): 1.11; (3)ACD/LogD (pH 7.4): 1.11; (4)ACD/BCF (pH 5.5): 4.12; (5)ACD/BCF (pH 7.4): 4.12; (6)ACD/KOC (pH 5.5): 95.97; (7)ACD/KOC (pH 7.4): 95.97; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.82 Å2; (11)Index of Refraction: 1.448; (12)Molar Refractivity: 32.76 cm3; (13)Molar Volume: 122.3 cm3; (14)Polarizability: 12.98x10-24cm3; (15)Surface Tension: 35.4 dyne/cm; (16)Enthalpy of Vaporization: 37.98 kJ/mol; (17)Boiling Point: 159.5 °C at 760 mmHg; (18)Vapour Pressure: 3.24 mmHg at 25°C.
Preparation: this chemical can be prepared by pentafluorobenzene. This reaction will need reagent NO2/HNO3, BF3 and solvent tetrahydrothiophene 1,1-dioxide.
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Uses of Pentafluoronitrobenzene: it can be used to produce 1-Nitroheptafluoro-1,4-cyclohexadiene at temperature of 20 ℃. This reaction will need reagent XeF2 and solvent liquid HF with reaction time of 25 min. The yield is about 32%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)c(F)c(F)c1F)[N+]([O-])=O
(2)InChI: InChI=1/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
(3)InChIKey: INUOFQAJCYUOJR-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
(5)Std. InChIKey: INUOFQAJCYUOJR-UHFFFAOYSA-N