4-Amino-3-fluorphenol

4-Amino-3-fluorophenol

HCID 2735919CAS 399-95-1

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Grundinformationen

Standard-SMILES: Nc1ccc(O)cc1F
InChIKey: MNPLTKHJEAFOCA-UHFFFAOYSA-N
Summenformel: C6H6FNO
Durchschnittliche Molmasse: 127,12 g/mol
Monoisotopische Masse: 127,04334203

Namen und Bezeichner

Bevorzugter Name: 4-Amino-3-fluorophenol
IUPAC: 4-amino-3-fluorophenol
Lokaler Name: 4-Amino-3-fluorphenol
Englischer Name: 4-Amino-3-fluorophenol
Summenformel: C6H6FNO
Molmasse: 127.12

Namen und Synonyme

4-Amino-3-fluorophenol399-95-13-Fluoro-4-aminophenol2-Fluoro-4-hydroxyanilinePhenol, 4-amino-3-fluoro-DTXSID60192950EC 402-230-0RefChem:97737DTXCID00115441402-230-04-amino-3-fluoro-phenolMFCD00077452

Weitere Namen anzeigen

4-Amino-3-fL4-AMino-3-fluoBUTTPARK 33\04-79Aminofluorophenol3IFLAB-BB F2108-00454-Amino-3-fluorophen4-Amino-3-fluoropheno

4-Amino-3-fluorphenolRegorafenib Impurity 211009816-75-42-fluoro-4-hydroxy aniline3-fluoro-4-amino-phenol4-amino-3 -fluorophenolSCHEMBL33965SCHEMBL10487115

Datenbank-Bezeichner

CAS: 399-95-1
PubChem CID: 2735919
DTXSID: DTXSID60192950
EC Number: 402-230-0、640-328-7
Nikkaji: J647.716J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 46,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 99,1

Experimentelle und physikochemische Eigenschaften

PFASPFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

Physikochemische Eigenschaften

Schmelzpunkt: 135 · 135-137°C
Siedepunkt: 270.4 · 270.4±25.0 °C(Predicted)
Dichte: 1.347 · 1.347±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
pka: 9.23 · 9.23±0.18(Predicted)
Aggregatzustand: powder to crystal
Farbe: Light yellow to Brown
InChI: InChI=1S/C6H6FNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
InChIKey: MNPLTKHJEAFOCA-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(N)C(F)=C1
CAS Datenbank: 399 · 399-95-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Danger

H301 (22.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory Information · 2 Einträge

Hazard Traits - Carcinogenicity

Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4912

Hazard Classes and Categories · 4 Einträge

Acute Tox. 4 (100%)

Acute Tox. 3 (22.2%)

Carcinogenicity - category 1B

Carc. 1B

Sicherheitsdaten

ridadr: 3077
hs_code: 29214990
risk_code: 22-43-45-51/53
hazard_code: T,Xi,N
hazard_note: Toxic
safety_code: 45-53-61
hazard_class: 9
packing_group: III

Chemie und Industrie

Verwendung und Herstellung

UsesSubstance listed with specific concentration in tattoo ink and/or permanent make up according to EU Commission Regulation 2020/2081. The concentration limit (by weight) is 0.0005%.

Anwendungen · 1 Eintrag

Beschreibung4-amino-3-fluorophenol, a light yellow to brown power, is the raw material of a kind of application medicine, a pesticidal active substance very widely, is a fluorinated insecticide, Phenoxymethyl acetate esters, and benzo pyrrole ketone herbicide, the intermediate of antibacterial and hair dye, etc. Fluoro substituents in the 4-amino-3-fluorophenol molecule increase the lipophile of the whole molecule greatly, thus adding to the membrane permeability of this molecule so that it is suitable as the active component intermediate of some medicines.