4-Fluoro-2-methylphenol

HCID 136295CAS 452-72-2

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Grundinformationen

Standard-SMILES: Cc1cc(F)ccc1O
InChIKey: GKQDDKKGDIVDAG-UHFFFAOYSA-N
Summenformel: C7H7FO
Durchschnittliche Molmasse: 126,13 g/mol
Monoisotopische Masse: 126,04809306

Namen und Bezeichner

Bevorzugter Name: 4-Fluoro-2-methylphenol
IUPAC: 4-fluoro-2-methylphenol
Englischer Name: 4-Fluoro-2-methylphenol
Summenformel: C7H7FO
Molmasse: 126.13

Namen und Synonyme

4-Fluoro-2-methylphenol452-72-2NSC 10340GKQDDKKGDIVDAG-UHFFFAOYSA-DTXSID90196426RefChem:98961DTXCID00118917624-166-4GKQDDKKGDIVDAG-UHFFFAOYSA-NInChI=1/C7H7FO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H32-methyl-4-fluorophenol4-Fluoro-O-cresol

Weitere Namen anzeigen

4-Fluoro-2-methylphe4-Fluoro-o-cresol>4-Fluoro-o-methylphenol4-Fuoro-2-Methyl-phenol5-Fluoro-2-hydroxytoluene4-Fluoro-2-methylphenol99%

MFCD000750884-fluoro-2-methyl-phenol4-Fluoro-2-methylphenol, 99%CCG-302499F0387Z384970672MWMPhenol, 4-fluoro-2-methyl-

Datenbank-Bezeichner

CAS: 452-72-2
PubChem CID: 136295
DTXSID: DTXSID90196426
ChEMBL: CHEMBL224550
EC Number: 624-166-4
Nikkaji: J790.414B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 94,9

Physikochemische Eigenschaften

Schmelzpunkt: 37 · 37-38 °C (lit.)
Siedepunkt: 87 °C/14 · 87 °C/14 mmHg (lit.)
Dichte: 1.1514 · 1.1514 (estimate)
Brechungsindex: 1.5155 · 1.5155-1.5175
Flammpunkt: 185 °F · 185 °F
storage temp.: Inert atmosphere,Room Temperature
pka: 10.32 · 10.32±0.18(Predicted)
Aggregatzustand: Low Melting Solid or Liquid
Farbe: Off-white to brownish
Wasserlöslichkeit: Insoluble in water.
BRN: 2041490 · 2041490
Major Application: environmental
InChI: InChI=1S/C7H7FO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChIKey: GKQDDKKGDIVDAG-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(F)C=C1C
CAS Datenbank: 452 · 452-72-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 49 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. 4 (14.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29081990
risk_code: 36/37/38-21/22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 8
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Fluoro-2-methylphenol is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.