2-Nitro-4-(trifluormethyl)phenol

2-Nitro-4-(trifluoromethyl)phenol

HCID 9816CAS 400-99-7

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChIKey: XZEDEVRSUANQEM-UHFFFAOYSA-N
Summenformel: C7H4F3NO3
Durchschnittliche Molmasse: 207,11 g/mol
Monoisotopische Masse: 207,01432748

Namen und Bezeichner

Bevorzugter Name: 2-Nitro-4-(trifluoromethyl)phenol
IUPAC: 2-nitro-4-(trifluoromethyl)phenol
Lokaler Name: 2-Nitro-4-(trifluormethyl)phenol
Englischer Name: 4-Hydroxy-3-nitrobenzotrifluoride
Summenformel: C7H4F3NO3
Molmasse: 207.11

Namen und Synonyme

2-Nitro-4-(trifluoromethyl)phenolPhenol, 2-nitro-4-(trifluoromethyl)-BRN 2215510EINECS 206-927-9DTXSID6059946XZEDEVRSUANQEM-UHFFFAOYSA-4-06-00-02150 (Beilstein Handbook Reference)RefChem:88674DTXCID2039704206-927-9InChI=1/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12HXZEDEVRSUANQEM-UHFFFAOYSA-N

Weitere Namen anzeigen

4-Hydroxy-3-nitrobenalpha,alpha,alpha-trifluoro-22-nitro-4-trifluoromethlphenol5-Nitro-2-trifluoromethyl-phenol2-Nitro-4-(trifluormethyl)phenol2-nitro-4-(trifluoromethyl)-pheno4-HYDROXY-3-NITROBENZOTRIFLUOROIDE3-nitro-4-hydroxy-benzotrifluoride

400-99-74-Hydroxy-3-nitrobenzotrifluorideMFCD000097912-Nitro-4-Trifluoromethylphenol2-nitro-4-trifluoromethyl-phenol2-Nitro-alpha,alpha,alpha-trifluoro-p-cresolCU9AQU8UALp-Cresol, 2-nitro-alpha,alpha,alpha-trifluoro-

Datenbank-Bezeichner

CAS: 400-99-7
PubChem CID: 9816
DTXSID: DTXSID6059946
UNII: CU9AQU8UAL
EC Number: 206-927-9
Nikkaji: J118.439C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Siedepunkt: 92 · 92-94 °C12 mm Hg(lit.)
Dichte: 1.473 g/mL · 1.473 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.504(lit.)
Flammpunkt: 203 °F · 203 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Liquid
pka: 5.53 · 5.53±0.14(Predicted)
Farbe: Yellow to orange
BRN: 2215510 · 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 Datenbank: 400 · 400-99-7(CAS DataBase Reference)
EPA chemische Informationen: 2 · Phenol, 2-nitro-4-(trifluoromethyl)- (400-99-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29089990
RTECS-Nr.: GP2984950
risk_code: 36/37/38
Toxizität: LD50 ipr-mus: 800 mg/kg JPMSAE 57,1763,68
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPhenol, 2-nitro-4-(trifluoromethyl)-: INACTIVE

Anwendungen

Verwenden2-Nitro-4-(trifluoromethyl)phenol has been used in the synthesis of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propionic acid ethyl ester.