trans-3,4-Difluorocinnamic acid

HCID 2733300

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Grundinformationen

CAS: 112897-97-9
Standard-SMILES: O=C(O)/C=C/c1ccc(F)c(F)c1
InChIKey: HXBOHZQZTWAEHJ-DUXPYHPUSA-N
Summenformel: C9H6F2O2
Durchschnittliche Molmasse: 184,14 g/mol
Monoisotopische Masse: 184,03358575

Namen und Bezeichner

Bevorzugter Name: trans-3,4-Difluorocinnamic acid
IUPAC: (E)-3-(3,4-difluorophenyl)prop-2-enoic acid
Englischer Name: trans-3,4-Difluorocinnamic acid
Summenformel: C9H6F2O2
Molmasse: 184.14

Namen und Synonyme

trans-3,4-Difluorocinnamic acid112897-97-9DTXSID701347531RefChem:898774DTXCID201776268623-374-23,4-Difluorocinnamic acid(E)-3-(3,4-difluorophenyl)acrylic acid(E)-3-(3,4-difluorophenyl)prop-2-enoic acidMFCD00010320(2E)-3-(3,4-difluorophenyl)prop-2-enoic acid3-(3,4-Difluorophenyl)acrylic acid

Weitere Namen anzeigen

AKOS 92715RARECHEM BK HW 0122TIMTEC-BB SBB006677Sp-8-Br-cAMPS sodiumPhenylbutazone Impurity 35rans-3,4-Difluorocinnamicacitrans-3,4-DifluorocinnamicAcid>trans-3,4-Difluorociamic acid,95%

3-(3,4-Difluoro-phenyl)acrylic acidAKOS025310637CS-W017014D4161(E)-3-(3,4-difiuorophenyl)-2-propenoic acid(E)-3-(3,4-difluorophenyl)-2-propenoic acidEN300-188769EN300-833110

Datenbank-Bezeichner

CAS: 112897-97-9
PubChem CID: 2733300
DTXSID: DTXSID701347531
ChEMBL: CHEMBL3397061
EC Number: 623-374-2
Nikkaji: J3.760.227B、J911.584F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 216

Physikochemische Eigenschaften

Schmelzpunkt: 194 · 194-196 °C(lit.)
Siedepunkt: 281.3 · 281.3±25.0 °C(Predicted)
Dichte: 1.3056 · 1.3056 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 4.27 · 4.27±0.10(Predicted)
Farbe: White to Almost white
BRN: 7370322 · 7370322
InChI: 1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey: HXBOHZQZTWAEHJ-DUXPYHPUSA-N
SMILES: [H]\C(=C(\[H])c1ccc(F)c(F)c1)C(O)=O
CAS Datenbank: 112897 · 112897-97-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendentrans-3,4-Difluorocinnamic Acid is a starting material in the preparation of Ticagrelor (T437700), which is the first reversible oral P2Y12 receptor antagonist, provides faster, greater, and more consistent ADP-receptor inhibition than Clopidogrel.