4-Fluormandelsaeure

4-Fluoromandelic acid

HCID 98068CAS 395-33-5

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Grundinformationen

Standard-SMILES: O=C(O)C(O)c1ccc(F)cc1
InChIKey: RWCMOQXHIDWDDJ-UHFFFAOYSA-N
Summenformel: C8H7FO3
Durchschnittliche Molmasse: 170,14 g/mol
Monoisotopische Masse: 170,0379223

Überblick

an aprepitant urinary metabolite; structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-Fluoromandelic acid
IUPAC: 2-(4-fluorophenyl)-2-hydroxyacetic acid
Lokaler Name: 4-Fluormandelsaeure
Englischer Name: 4-Fluoromandelic acid
Summenformel: C8H7FO3
Molmasse: 170.14

Namen und Synonyme

4-Fluoromandelic acid395-33-54-fluoro-alpha-hydroxybenzeneacetic acidDTXSID701314910RefChem:99029DTXCID501744832206-899-82-(4-fluorophenyl)-2-hydroxyacetic acid(4-Fluorophenyl)(hydroxy)acetic acidMFCD00044402p-fluoromandelic acid4-Fluoro-DL-mandelic Acid

Weitere Namen anzeigen

D1291ST54069044-fluormandelic acid

NSC73990EINECS 206-899-8SCHEMBL196919HMS1741H08AC-431PS-6578NCGC00337099-01NCI60_041621

Datenbank-Bezeichner

CAS: 395-33-5
PubChem CID: 98068
DTXSID: DTXSID701314910
ChEMBL: CHEMBL2003248
EC Number: 206-899-8
Nikkaji: J213.632E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 164

Physikochemische Eigenschaften

Schmelzpunkt: 136 · 136-137°C
Siedepunkt: 322.4 · 322.4±27.0 °C(Predicted)
Dichte: 1.425 · 1.425±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.17 · 3.17±0.10(Predicted)
Farbe: White to Almost white
BRN: 2211001 · 2211001
CAS Datenbank: 395 · 395-33-5(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, 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 7 reports by companies from 4 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

hs_code: 2918199890
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Fluoromandelic acid is a polymer monomer that can be used to prepare poly(fluoromandelic acid) (PFMA), a new type of polymer containing multiple fluorine atoms in the polymer chain. The structure of the substance consists mainly of a polyester backbone decorated with p-fluorophenyl groups, with carboxyl and hydroxyl groups at the end of the polymer chain.PFMA has high hydrophobicity, low surface energy, good thermal stability, excellent dielectric properties, low water absorption and good chemical resistance[1].