(E)-o-Chlorcinnamsure

2-Chlorocinnamic acid

HCID 700642

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Grundinformationen

CAS: 3752-25-8
Standard-SMILES: O=C(O)/C=C/c1ccccc1Cl
InChIKey: KJRRTHHNKJBVBO-AATRIKPKSA-N
Summenformel: C9H7ClO2
Durchschnittliche Molmasse: 182,6 g/mol
Monoisotopische Masse: 182,0134572

Namen und Bezeichner

Bevorzugter Name: 2-Chlorocinnamic acid
IUPAC: (E)-3-(2-chlorophenyl)prop-2-enoic acid
Lokaler Name: (E)-o-Chlorcinnamsure
Englischer Name: (E)-o-chlorocinnamic acid
Summenformel: C9H7ClO2
Molmasse: 182.6

Namen und Synonyme

2-Chlorocinnamic acid3752-25-8o-Chlorocinnamic acidCINNAMIC ACID, o-CHLORO-2-Propenoic acid, 3-(2-chlorophenyl)-3-(2-Chlorophenyl)-2-propenoic acidNSC-4792NSC-52173trans-2-chlorocinnamic acidLT5X82W7YRDTXSID001035212RefChem:470401

Weitere Namen anzeigen

Einecs 213-363-7(E)-o-chlorocinnamic acid2-Chloro-trans-cinnamic acid2-Propenoic acid, 3-(2-chlorophenyl)-, (2E)-

DTXCID101519841223-154-2(E)-3-(2-Chlorophenyl)acrylic acid939-58-2(E)-3-(2-chlorophenyl)prop-2-enoic acid3-(2-chlorophenyl)acrylic acid(2E)-3-(2-Chlorophenyl)-2-propenoic acid(2E)-3-(2-chlorophenyl)prop-2-enoic acid

Datenbank-Bezeichner

CAS: 3752-25-8、4513-41-1、939-58-2
PubChem CID: 700642
DTXSID: DTXSID301035497
UNII: LT5X82W7YR
EC Number: 213-363-7、223-154-2
Nikkaji: J135.661E、J75.237A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 189

Physikochemische Eigenschaften

Schmelzpunkt: 212 °C · 212°C
Siedepunkt: 260.71 °C · 260.71°C (rough estimate)
Dichte: 1.2377 · 1.2377 (rough estimate)
Brechungsindex: 1.5426 · 1.5426 (estimate)
storage temp.: Store at room temperature
pka: 4.29 · 4.29±0.10(Predicted)
CAS Datenbank: 939 · 939-58-2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (17%): 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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 6 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.