(E)-m-(Trifluormethyl)cinnamsure

m-(Trifluoromethyl)cinnamic acid

HCID 719451CAS 67801-07-4

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Grundinformationen

Standard-SMILES: O=C(O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: KSBWHDDGWSYETA-SNAWJCMRSA-N
Summenformel: C10H7F3O2
Durchschnittliche Molmasse: 216,16 g/mol
Monoisotopische Masse: 216,03981412

Überblick

(E)-3-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It is functionally related to a trans-cinnamic acid.

Namen und Bezeichner

Bevorzugter Name: m-(Trifluoromethyl)cinnamic acid
IUPAC: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
Lokaler Name: (E)-m-(Trifluormethyl)cinnamsure
Englischer Name: (E)-m-(trifluoromethyl)cinnamic acid
Summenformel: C10H7F3O2
Molmasse: 216.16

Namen und Synonyme

3-(Trifluoromethyl)cinnamic acid67801-07-4779-89-5(E)-m-(Trifluoromethyl)cinnamic acidm-(trifluoromethyl)cinnamic acid3-(3-(Trifluoromethyl)phenyl)acrylic acidtrans-3-(trifluoromethyl)cinnamic acidP9LJ9ON37W2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-, (2E)-CINACALCET (M8)EINECS 212-301-6EINECS 267-126-8

Weitere Namen anzeigen

Cinacalcet Impurity IICinacalcet Impurity 97(E)-3-(Trifluoromethyl)cinnamic acid3-(Trifluoromethyl)-trans-cinnamic acidCinacalcet Impurity 8/Cinacalcet cinnamic acid impurity

2-Propenoic acid, 3-(3-(trifluoromethyl)phenyl)-(2E)-3-[3-(Trifluoromethyl)phenyl]-2-propenoic acidm-(Trifluoromethyl)cinnamic acid, (trans)-2-Propenoic acid, 3-(3-(trifluoromethyl)phenyl)-, (2E)-DTXSID908868953-(3-(Trifluoromethyl)phenyl)-2-propenoic acid3-[3-(TRIFLUOROMETHYL)PHENYL]-2-PROPENOIC ACID3-[3-(trifluoromethyl)phenyl]acrylic acid

Datenbank-Bezeichner

CAS: 67801-07-4、779-89-5
PubChem CID: 719451
DTXSID: DTXSID90886895
ChEMBL: CHEMBL2387748
ChEBI: CHEBI:60704
UNII: P9LJ9ON37W
EC Number: 212-301-6、267-126-8
Nikkaji: J103A、J534.255D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
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: 135 · 135-136 °C
Siedepunkt: 289.6 · 289.6±35.0 °C(Predicted)
Dichte: 1.363 · 1.363±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.25 · 4.25±0.10(Predicted)
Farbe: White to Off-White
CAS Datenbank: 67801 · 67801-07-4
EPA chemische Informationen: (E)-m-(Trifluoromethyl)cinnamic acid (67801-07-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 08-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27193

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Sicherheitsdaten

tsca: TSCA listed

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information · 2 Einträge

2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-: INACTIVE

2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-, (2E)-: INACTIVE

Anwendungen

Verwenden(E)-3-(3-(Trifluoromethyl)phenyl)acrylic Acid is a reagent used in the preparation of new tacrine-cinnamic acid hybrids as cholinerase inhibitors against Alzheimer’s diseases.

Anbieter31 Anbieter

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

烟台盛凯伦生物制品有限公司13356901049 · [email protected]

上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]

烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]

Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position.