trans-2-Chloro-6-fluorocinnamic acid

HCID 5324668CAS 392-22-3

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Grundinformationen

Standard-SMILES: O=C(O)/C=C/c1c(F)cccc1Cl
InChIKey: NDWALECYVLNBQG-SNAWJCMRSA-N
Summenformel: C9H6ClFO2
Durchschnittliche Molmasse: 200,59 g/mol
Monoisotopische Masse: 200,0040353

Namen und Bezeichner

Bevorzugter Name: trans-2-Chloro-6-fluorocinnamic acid
IUPAC: (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoic acid
Englischer Name: 2-Chloro-6-fluorocinnamic acid
Summenformel: C9H6ClFO2
Molmasse: 200.59

Namen und Synonyme

392-22-3RefChem:898754TRANS-2-CHLORO-6-FLUOROCINNAMIC ACID630-980-02-Chloro-6-fluorocinnamic acid3-(2-Chloro-6-fluorophenyl)acrylic acid206986-82-5(E)-3-(2-chloro-6-fluorophenyl)acrylic acid(2E)-3-(2-chloro-6-fluorophenyl)prop-2-enoic acidMFCD00051582(2E)-3-(2-CHLORO-6-FLUOROPHENYL)ACRYLIC ACID(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoic acid

Weitere Namen anzeigen

RARECHEM BK HW 00692-Chloro-6-fluorocinnamicacid98%2-Chloro-6-fluorocinnamic acid 98%3-(2-chloro-6-fluorophenyl)-2-propenoate2-CHLORO-6-FLUOROCINNAMIC ACID USP/EP/BP3-(2-CHLORO-6-FLUORO-PHENYL)-ACRYLIC ACID(E)-3-(2-chloro-6-fluoro-phenyl)acrylic acid3-(2-chloro-6-fluorophenyl)prop-2-enoic acid

2-PROPENOIC ACID, 3-(2-CHLORO-6-FLUOROPHENYL)-, (2E)-(E)-3-(2-chloro-6-fluoro-phenyl)-acrylic acid2-Chloro-6-fluorocinnamic acid, predominantly transSCHEMBL1168384(E)-3-(2-chloro-6-fluoroSCHEMBL29935336ALBB-011734BBL034247

Datenbank-Bezeichner

CAS: 392-22-3
PubChem CID: 5324668
EC Number: 630-980-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 218

Physikochemische Eigenschaften

Schmelzpunkt: 165 · 165-169 °C(lit.)
Siedepunkt: 312.8 · 312.8±27.0 °C(Predicted)
Dichte: 1.42 · 1.420±0.06 g/cm3(Predicted)
pka: 4.14 · 4.14±0.16(Predicted)
Aggregatzustand: crystalline needles
Farbe: White to off white
BRN: 3129946 · 3129946
CAS Datenbank: 392 · 392-22-3(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 (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 38 reports by companies from 1 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.