4-Fluorzimtsaeure

3-(4-Fluorophenyl)-2-propenoic acid

HCID 98070CAS 459-32-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)C=Cc1ccc(F)cc1
InChIKey: ISMMYAZSUSYVQG-UHFFFAOYSA-N
Summenformel: C9H7FO2
Durchschnittliche Molmasse: 166,15 g/mol
Monoisotopische Masse: 166,04300768

Namen und Bezeichner

Bevorzugter Name: 3-(4-Fluorophenyl)-2-propenoic acid
IUPAC: 3-(4-fluorophenyl)prop-2-enoic acid
Lokaler Name: 4-Fluorzimtsaeure
Englischer Name: 4-Fluorocinnamic acid
Summenformel: C9H7FO2
Molmasse: 166.15

Namen und Synonyme

3-(4-fluorophenyl)-2-propenoic acidDTXSID901293255RefChem:493065DTXCID401723815459-32-53-(4-fluorophenyl)prop-2-enoic acid2-Propenoic acid, 3-(4-fluorophenyl)-4-fluoro cinnamic acid4-fluoro-cinnamic acidEnamine_000994para-fluoro-cinnamic acidNCIOpen2_000582

Weitere Namen anzeigen

P-FLUOROCINNAMIC ACIDAKOS 92741(E)-3-(4-FLAKOS BB/00354-fluoride acidAKOS BBS-000064744-Fluorocinmic acidTIMTEC-BB SBB005718RARECHEM BK HC T3304-FUOROCINNAMIC ACID

SCHEMBL81379ISMMYAZSUSYVQG-UHFFFAOYSA-NAKOS017268661AB00375SY036413DB-051340DB-063445(2E)-3-(4-FLUOROPHENYL)ACRYLIC ACID

Datenbank-Bezeichner

CAS: 459-32-5
PubChem CID: 98070
DTXSID: DTXSID901293255
EC Number: 207-288-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 181

Physikochemische Eigenschaften

Schmelzpunkt: 209 · 209-210 °C (lit.)
Siedepunkt: 290 °C · 290°C (rough estimate)
Dichte: 1.2247 · 1.2247 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 4.43 · 4.43±0.10(Predicted)
Aggregatzustand: Crystalline Solid
Farbe: White to off-white
BRN: 2613441 · 2613441
InChI: InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
InChIKey: ISMMYAZSUSYVQG-UHFFFAOYSA-N
SMILES: C(O)(=O)C=CC1=CC=C(F)C=C1
CAS Datenbank: 459 · 459-32-5(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Fluorocinnamic acid(459-32-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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

Regulatory Information2-Propenoic acid, 3-(4-fluorophenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (14.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29163900
risk_code: 36/37/38-34
hazard_code: Xi,C
safety_code: 37/39-26-45-36/37/39-27-24/25
hazard_class: IRRITANT
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