2-Fluoro-4-methylaniline

HCID 67984CAS 452-80-2

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Grundinformationen

Standard-SMILES: Cc1ccc(N)c(F)c1
InChIKey: ZQEXBVHABAJPHJ-UHFFFAOYSA-N
Summenformel: C7H8FN
Durchschnittliche Molmasse: 125,14 g/mol
Monoisotopische Masse: 125,06407748

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-4-methylaniline
IUPAC: 2-fluoro-4-methylaniline
Englischer Name: 2-Fluoro-4-methylaniline
Summenformel: C7H8FN
Molmasse: 125.14

Namen und Synonyme

2-Fluoro-4-methylaniline452-80-22-Fluoro-p-toluidine4-Amino-3-fluorotoluenep-Toluidine, 2-fluoro-Benzenamine, 2-fluoro-4-methyl-NSC-147489Z6EGC62G32DTXSID40196431RefChem:87083DTXCID50118922610-237-7

Weitere Namen anzeigen

2-fluNH2=12-fluoro-4-met2-fluoro-p-toluidinTIMTEC-BB SBB0066502-Fluoro-4-methylani2-FLUORO-PARATOLUIDINE4-Amine-3-fluorotoluene

2-fluoro-4-methyaniline2-fluoro-4-methyl-anilineMFCD000409752-fluoro-4-methylphenylamine(2-fluoro-4-methylphenyl)amine2-fluoro-4-methyl anilineNSC 147489BRN 2637578

Datenbank-Bezeichner

CAS: 452-80-2
PubChem CID: 67984
DTXSID: DTXSID40196431
UNII: Z6EGC62G32
EC Number: 610-237-7
Nikkaji: J85.092F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 94,9

Physikochemische Eigenschaften

Schmelzpunkt: 3 °C · 3 °C
Siedepunkt: 70 · 70-71 °C/7 mmHg (lit.)
Dichte: 1.108 g/mL · 1.108 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.533(lit.)
Flammpunkt: 175 °F · 175 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Liquid
pka: 3 · 3+-.0.10(Predicted)
Farbe: Clear orange to orange-brown
Wasserlöslichkeit: Not miscible in water.
BRN: 2637578 · 2637578
InChI: InChI=1S/C7H8FN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
InChIKey: ZQEXBVHABAJPHJ-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C)C=C1F
CAS Datenbank: 452 · 452-80-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (89.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29214300
RTECS-Nr.: XU6650000
risk_code: 23/24/25-36/37/38
hazard_code: T,Xi
hazard_note: Toxic/Irritant
safety_code: 26-36/37/39-45
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Fluoro-4-methylaniline is used in the preparation of 6-chloro-5-fluoroindole via Leimgruber-Batcho reaction. It is also used in the preparation of an (S)-amino alcohol, 2-amino-3-(2-fluoro-4-methylphenyl)-propan-1-ol.