3,4,5-Trifluorocinnamic acid

HCID 5708779

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Grundinformationen

CAS: 152152-19-7
Standard-SMILES: O=C(O)/C=C/c1cc(F)c(F)c(F)c1
InChIKey: PHIWFMZBVZFEQJ-OWOJBTEDSA-N
Summenformel: C9H5F3O2
Durchschnittliche Molmasse: 202,13 g/mol
Monoisotopische Masse: 202,02416388

Namen und Bezeichner

Bevorzugter Name: 3,4,5-Trifluorocinnamic acid
IUPAC: (E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid
Englischer Name: 3,4,5-Trifluorocinnamic acid
Summenformel: C9H5F3O2
Molmasse: 202.13

Namen und Synonyme

3,4,5-Trifluorocinnamic acidRefChem:485711622-517-6331245-88-6(2E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid(E)-3-(3,4,5-trifluorophenyl)prop-2-enoic acid(E)-3-(3,4,5-trifluorophenyl)acrylic acidTRANS-3,4,5-TRIFLUOROCINNAMIC ACIDSCHEMBL584606PHIWFMZBVZFEQJ-OWOJBTEDSA-NSTR05002SBB068773

Weitere Namen anzeigen

RARECHEM BK HW 00563,4,5-TRIFLUOROCINNA3,4,5-TRIFLUOROCINNAMIC3,4,5-Trifluorociamic acid3,4,5-Trifluorocinnamicacid98%3,4,5-Trifluorocinnamic acid, 97+%3-(3,4,5-Trifluorophenyl)acrylicacid3,4,5-TRIFLUOROCINNAMIC ACID USP/EP/BP

AKOS005255167AKOS025310001AC-9775CS-W015521LS-13573DB-266989ST50827428EN300-137065

Datenbank-Bezeichner

CAS: 152152-19-7
PubChem CID: 5708779
EC Number: 622-517-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 230

Physikochemische Eigenschaften

Melting point: 195 · 195-199 °C (lit.)
Boiling point: 273.8 · 273.8±35.0 °C(Predicted)
Density: 1.468 · 1.468±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.13 · 4.13±0.10(Predicted)
form: powder
color: Light creamy lemon
InChI: 1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h1-4H,(H,13,14)/b2-1+
InChIKey: PHIWFMZBVZFEQJ-OWOJBTEDSA-N
SMILES: OC(=O)\C=C\c1cc(F)c(F)c(F)c1
CAS DataBase Reference: 152152 · 152152-19-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 (100%): 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 45 reports by companies from 5 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.