2-(Trifluoromethyl)cinnamic acid, (E)-

HCID 719625CAS 2062-25-1

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Grundinformationen

Standard-SMILES: O=C(O)/C=C/c1ccccc1C(F)(F)F
InChIKey: AMVYAIXPAGBXOM-AATRIKPKSA-N
Summenformel: C10H7F3O2
Durchschnittliche Molmasse: 216,16 g/mol
Monoisotopische Masse: 216,03981412

Überblick

(E)-2-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It is functionally related to a trans-cinnamic acid.

Namen und Bezeichner

Bevorzugter Name: 2-(Trifluoromethyl)cinnamic acid, (E)-
IUPAC: (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
Englischer Name: 2-(TRIFLUOROMETHYL)CINNAMIC ACID
Summenformel: C10H7F3O2
Molmasse: 216.16

Namen und Synonyme

2-(Trifluoromethyl)cinnamic acido-(Trifluoromethyl)cinnamic acid(E)-2-Trifluoromethylcinnamic acid2-Propenoic acid, 3-[2-(trifluoromethyl)phenyl]-79PJG9RJG32-(Trifluoromethyl)cinnamic acid, (E)-EINECS 218-168-0Cinnamic acid, O-(trifluoromethyl)-2-Propenoic acid, 3-(2-(trifluoromethyl)phenyl)-trans-3-(2-Trifluoromethylphenyl)-2-propenoic acid2-Propenoic acid, 3-[2-(trifluoromethyl)phenyl]-, (2E)-trans-3-(2-Trifluoromethylphenyl)acrylic acid

Weitere Namen anzeigen

Cinacalcet Impurity 942-(Trifluoromethyl)cinnamicacid98%2-(Trifluoromethyl)cinnamic acid 98%trans-2-(Trifluoromethyl)cinnamic acidtrans-2-(Trifluoromethyl)cinnamic acid 98%3-phenyl-2-(trifluoromethyl)prop-2-enoic acid(E)-3-(2-Trifluoromethylphenyl)-2-propenoic acid

(2E)-3-(2-(Trifluoromethyl)phenyl)-2-propenoic acid2-Propenoic acid, 3-(2-(trifluoromethyl)phenyl)-, (2E)-(2E)-3-[2-(Trifluoromethyl)phenyl]-2-propenoic acidRefChem:462559218-168-02062-25-198386-81-3(E)-3-(2-(trifluoromethyl)phenyl)acrylic acid

Datenbank-Bezeichner

CAS: 2062-25-1、98386-81-3
PubChem CID: 719625
DTXSID: DTXSID201031323
ChEBI: CHEBI:60703
UNII: 79PJG9RJG3
EC Number: 218-168-0
Nikkaji: J236.227I、J308.038B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 258

Physikochemische Eigenschaften

Schmelzpunkt: 199 · 199
Siedepunkt: 276.9 · 276.9±35.0 °C(Predicted)
Dichte: 1.363 · 1.363±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.22 · 4.22±0.10(Predicted)
Farbe: White to Almost white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.