α-phenylzimtsaeure

alpha-Phenylcinnamic acid, (E)-

HCID 700620CAS 3368-16-9

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Grundinformationen

Standard-SMILES: O=C(O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: BIDDLDNGQCUOJQ-SDNWHVSQSA-N
Summenformel: C15H12O2
Durchschnittliche Molmasse: 224,25 g/mol
Monoisotopische Masse: 224,08372962

Namen und Bezeichner

Bevorzugter Name: alpha-Phenylcinnamic acid, (E)-
IUPAC: (E)-2,3-diphenylprop-2-enoic acid
Lokaler Name: α-phenylzimtsaeure
Englischer Name: alpha-Phenylcinnamic acid
Summenformel: C15H12O2
Molmasse: 224.26

Namen und Synonyme

alpha-Phenylcinnamic acid91-48-5(E)-2,3-Diphenylacrylic Acid2,3-diphenylacrylic acid2,3-diphenylprop-2-enoic acid(E)-2,3-Diphenylpropenoic acid(e)-alpha-phenylcinnamic acidtrans-alpha-Phenylcinnamic Acidtrans-2,3-Diphenylacrylic acidalpha-Phenylcinnamic acid, (E)-trans-2,3-Diphenylpropenoic acidtrans-.alpha.-Phenylcinnamic acid

Weitere Namen anzeigen

TIMTEC-BB SBB007748α-Phenylciamic acid-PhenylcinnamicAcidA-PHENYLCINNAMIC ACIDà-phenylcinnamic acidα-Phenylcinnamic AcidPhenylcinnamicacid,98%α-PhenylcinnamicAcid>

EINECS 202-069-4(E)-.alpha.-Stilbenecarboxylic acid(E)-.alpha.-Phenylcinnamic acid0PKH62904BBenzeneacetic acid, alpha-(phenylmethylene)-.alpha.-Phenylcinnamic acid, (E)-NSC-83528Acrylic acid, 2,3-diphenyl-, (E)-

Datenbank-Bezeichner

CAS: 3368-16-9、91-48-5
PubChem CID: 700620
DTXSID: DTXSID00871015
ChEMBL: CHEMBL1980291
UNII: 0PKH62904B
EC Number: 202-069-4、840-968-9
Nikkaji: J3.924A、J414.332I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 281

Physikochemische Eigenschaften

Schmelzpunkt: 172 · 172-174 °C(lit.)
Siedepunkt: 325.66 °C · 325.66°C (rough estimate)
Dichte: 1.198 · 1.198
Brechungsindex: 1.653 · 1.6530 (estimate)
Aggregatzustand: powder to crystal
pka: 4.8 in · 4.8 in 60% ethanol
Farbe: White to Almost white
Merck: 14 · 14,7281
BRN: 1911342 · 1911342
Stabilität: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+
InChIKey: BIDDLDNGQCUOJQ-SDNWHVSQSA-N
SMILES: OC(=O)\C(=C\c1ccccc1)c2ccccc2
CAS Datenbank: 91 · 91-48-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): 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 6 reports by companies from 3 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 Categories · 2 Einträge

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (83.3%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
safety_code: 24/25
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

Verwendenα-Phenylcinnamic Acid, is a 2,3-Diarylpropenoic Acid, which is a selective non-steroidal inhibitors of type-5 17β-hydroxysteroid dehydrogenase (AKR1C3).