ChemicalBook--->CAS DataBase List--->400-99-7

400-99-7

400-99-7 Structure

400-99-7 Structure
IdentificationMore
[Name]

4-Hydroxy-3-nitrobenzotrifluoride
[CAS]

400-99-7
[Synonyms]

2-NITRO-4-(TRIFLUOROMETHYL)PHENOL
4-HYDROXY-3-NITROBENZOTRIFLUORIDE
4-HYDROXY-3-NITROBENZOTRIFLUOROIDE
2-nitro-4-(trifluoromethyl)-pheno
2-nitro-alpha,alpha,alpha-trifluoro-p-creso
2-nitro-alpha,alpha,alpha-trifluoro-p-cresol
alpha,alpha,alpha-trifluoro-2-nitro-p-cresol
2-nitro-4-trifluoromethlphenol
4-Hydroxy-3-nitrobenzotrifluoride 97%
4-Hydroxy-3-nitrobenzotrifluoride97%
[EINECS(EC#)]

206-927-9
[Molecular Formula]

C7H4F3NO3
[MDL Number]

MFCD00009791
[Molecular Weight]

207.11
[MOL File]

400-99-7.mol
Chemical PropertiesBack Directory
[Boiling point ]

92-94 °C12 mm Hg(lit.)
[density ]

1.473 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.504(lit.)
[Fp ]

203 °F
[storage temp. ]

Inert atmosphere,Room Temperature
[form ]

Liquid
[pka]

5.53±0.14(Predicted)
[color ]

Yellow to orange
[BRN ]

2215510
[InChI]

1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
[InChIKey]

XZEDEVRSUANQEM-UHFFFAOYSA-N
[SMILES]

Oc1ccc(cc1[N+]([O-])=O)C(F)(F)F
[CAS DataBase Reference]

400-99-7(CAS DataBase Reference)
[EPA Substance Registry System]

400-99-7(EPA Substance)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

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 .
S37/39:Wear suitable gloves and eye/face protection .
S36:Wear suitable protective clothing .
[WGK Germany ]

3
[RTECS ]

GP2984950
[Hazard Note ]

Irritant
[TSCA ]

T
[HazardClass ]

IRRITANT
[HS Code ]

29089990
[Storage Class]

10 - Combustible liquids
[Hazard Classifications]

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
[Toxicity]

LD50 ipr-mus: 800 mg/kg JPMSAE 57,1763,68
Hazard InformationBack Directory
[Uses]

2-Nitro-4-(trifluoromethyl)phenol has been used in the synthesis of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propionic acid ethyl ester.
[General Description]

2-Nitro-4-(trifluoromethyl)phenol is the major product of solution phase photodecomposition of fluorodifen.
[Safety Profile]

Moderately toxic byintraperitoneal route. When heated to decomposition itemits toxic vapors of NOx and Fí.
[Synthesis]

Dodecyldimethylbenzylammonium chloride

139-07-1

4-Chloro-3-nitrobenzotrifluoride

121-17-5

4-Hydroxy-3-nitrobenzotrifluoride

400-99-7

Example 1: 400 mL of methanol, 20 g of dodecyldimethylbenzylammonium chloride and 180 g of 4-chloro-3-nitrobenzotrifluoride were added to a reaction flask with stirring turned on. Subsequently, 400 g of 50% sodium hydroxide solution was slowly added dropwise, with the dropwise acceleration controlled to raise the reaction temperature to 70°C in about 20 minutes. The reaction mixture was continued stirring at 65°C for 4 hours. Upon completion of the reaction, the mixture was cooled in an ice water bath and the pH was adjusted with concentrated hydrochloric acid to 3. 2-Nitro-4-trifluoromethylphenol was isolated by steam distillation, and about 50 mL of concentrated hydrochloric acid was added to the receiver to facilitate phase separation. After gas chromatographic analysis, 156 g of 2-nitro-4-trifluoromethylphenol was obtained with a purity of >98.5% and a yield of 91% of the theoretical value. The boiling point of the product was 92 °C-95 °C (15 mmHg) and the refractive index nD20 was 1.5020.

[References]

[1] Patent: US4225731, 1980, A
Spectrum DetailBack Directory
[Spectrum Detail]

4-Hydroxy-3-nitrobenzotrifluoride(400-99-7)MS
4-Hydroxy-3-nitrobenzotrifluoride(400-99-7)1HNMR
4-Hydroxy-3-nitrobenzotrifluoride(400-99-7)13CNMR
4-Hydroxy-3-nitrobenzotrifluoride(400-99-7)IR1
4-Hydroxy-3-nitrobenzotrifluoride(400-99-7)Raman
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

2-Nitro-4-(trifluoromethyl)phenol, 98%(400-99-7)
[Sigma Aldrich]

400-99-7(sigmaaldrich)
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