ChemicalBook--->CAS DataBase List--->455-88-9

455-88-9

455-88-9 Structure

455-88-9 Structure
IdentificationMore
[Name]

2-Fluoro-5-nitrotoluene
[CAS]

455-88-9
[Synonyms]

1-FLUORO-2-METHYL-4-NITROBENZENE
2-FLUORO-5-NITROTOLUENE
1-fluoro-2-methyl-4-nitro-benzen
3-Methyl-4-fluoronitrobenzene
Toluene, 2-fluoro-5-nitro-
2-Fluoro-5-nitrotoluene 98%
Fluoronitrotoluene
Fluoronitrotoluene2
2-FLUORO-5-NITROTOLUENE 98% (GC)
2-Fluoro-5-nitrotoluene98%
2-Fluoro-5-nitrotluene
Benzene, 1-fluoro-2-methyl-4-nitro-
[EINECS(EC#)]

207-251-7
[Molecular Formula]

C7H6FNO2
[MDL Number]

MFCD00007284
[Molecular Weight]

155.13
[MOL File]

455-88-9.mol
Chemical PropertiesBack Directory
[Appearance]

white to light yellow crystal powder
[Melting point ]

38-40 °C (lit.)
[Boiling point ]

99-100 °C/13 mmHg (lit.)
[density ]

1.3021 (estimate)
[Fp ]

221 °F
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[form ]

powder to lump
[color ]

White to Light yellow to Green
[BRN ]

1940341
[InChI]

InChI=1S/C7H6FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
[InChIKey]

XUCYJGMIICONES-UHFFFAOYSA-N
[SMILES]

C1(F)=CC=C([N+]([O-])=O)C=C1C
[CAS DataBase Reference]

455-88-9(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzene, 1-fluoro-2-methyl-4-nitro-(455-88-9)
[EPA Substance Registry System]

455-88-9(EPA Substance)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302+H312+H332-H315-H319-H335
[Precautionary statements ]

P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
[Hazard Codes ]

Xn,Xi
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S22:Do not breathe dust .
[RIDADR ]

UN2811
[WGK Germany ]

3
[Hazard Note ]

Irritant
[TSCA ]

T
[REACH Registrations]

Active
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

29049090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

2-Fluoro-5-nitrotoluene(455-88-9).msds
Questions And AnswerBack Directory
[Application]

2-Fluoro-5-nitrotoluene can be used as a nonlinear optical material in optical devices for applications such as frequency doubling, optical modulation, and optical detection.
Hazard InformationBack Directory
[Chemical Properties]

white to light yellow crystal powder
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 63, p. 8448, 1998 DOI: 10.1021/jo981557o
[Synthesis]

2-Chloro-5-nitrotoluene

13290-74-9

2-Fluoro-5-nitrotoluene

455-88-9

General procedure for the synthesis of 2-fluoro-5-nitrotoluene from 2-chloro-5-nitrotoluene: To an oven-dried resealable reaction tube fitted with a stirrer were added aryl halide (20, 0.12 mmol), BrettPhos (6.4 mg, 0.012 mmol, 10 mol%), (COD)Pd(CH2TMS)2 (2.3 mg. 0.006 mmol, 5 mol%), AgF (23 mg, 0.18 mmol) and toluene (2 mL). The reaction tube was then sealed with a screw cap and removed from the glove box, wrapped in aluminum foil and placed in an oil bath preheated to the indicated temperature with thorough stirring. After 12 hours of reaction, the reaction tube was removed from the oil bath and cooled to room temperature. 4-Fluorotoluene (13.2 μL, 0.12 mmol, 1 eq.) and dodecane (27.3 μL, 0.12 mmol, 1 eq.) were added as internal standards. The reaction mixture was filtered through a glass filter fitted with Celite to remove all solids. Finally, the product yield was analyzed by 19F NMR (282 MHz) and the conversion was determined by GC.

[References]

[1] Patent: US2011/15401, 2011, A1. Location in patent: Page/Page column 17
[2] Journal of the American Chemical Society, 1959, vol. 81, p. 315,316
Spectrum DetailBack Directory
[Spectrum Detail]

2-Fluoro-5-nitrotoluene(455-88-9)MS
2-Fluoro-5-nitrotoluene(455-88-9)1HNMR
2-Fluoro-5-nitrotoluene(455-88-9)13CNMR
2-Fluoro-5-nitrotoluene(455-88-9)IR1
2-Fluoro-5-nitrotoluene(455-88-9)IR2
2-Fluoro-5-nitrotoluene(455-88-9)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

2-Fluoro-5-nitrotoluene, 97%(455-88-9)
[Alfa Aesar]

2-Fluoro-5-nitrotoluene, 98+%(455-88-9)
[Sigma Aldrich]

455-88-9(sigmaaldrich)
[TCI AMERICA]

2-Fluoro-5-nitrotoluene,>97.0%(GC)(455-88-9)
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