3-(2,4-Dichlorophenyl)propanoic acid

HCID 2740915CAS 55144-92-8

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Grundinformationen

Standard-SMILES: O=C(O)CCc1ccc(Cl)cc1Cl
InChIKey: HLNPVFSCAMKIOD-UHFFFAOYSA-N
Summenformel: C9H8Cl2O2
Durchschnittliche Molmasse: 219,06 g/mol
Monoisotopische Masse: 217,9901349

Namen und Bezeichner

Bevorzugter Name: 3-(2,4-Dichlorophenyl)propanoic acid
IUPAC: 3-(2,4-dichlorophenyl)propanoic acid
Englischer Name: 3-(2,4-Dichlorophenyl)propionic acid
Summenformel: C9H8Cl2O2
Molmasse: 219.06

Namen und Synonyme

3-(2,4-dichlorophenyl)propanoic acid55144-92-8DTXSID20372397RefChem:490053DTXCID60323429625-886-13-(2,4-Dichlorophenyl)propionic acidMFCD00275605Benzenepropanoic acid, 2,4-dichloro-2,4-dichloro-benzenepropanoic acidSCHEMBL586345F9995-0941

Weitere Namen anzeigen

2,4-DICHLOROHYDROCINNAMIC ACIDJR-6867, 3-(2,4-Dichlorophenyl)propanoic acid, 97%3-(2,4-Dichlorophenyl)propionic acid,2,4-Dichlorohydrocinnamic acid

CCG-248322NCGC00338538-013-(2,4-Dichlorophenyl)propionic acid, 97%Maybridge4_0041353-(2,4-DICHLOROPHENYL)PROPIONICACIDA830502SCHEMBL30567601HLNPVFSCAMKIOD-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 55144-92-8
PubChem CID: 2740915
DTXSID: DTXSID20372397
EC Number: 625-886-1
Nikkaji: J90.251I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 89 · 89-93 °C (lit.)
Siedepunkt: 336.6 · 336.6±27.0 °C(Predicted)
Dichte: 1.392 · 1.392±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 4.55 · 4.55±0.10(Predicted)
Farbe: Cream
InChI: 1S/C9H8Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey: HLNPVFSCAMKIOD-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccc(Cl)cc1Cl
CAS Datenbank: 55144 · 55144-92-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (88.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (11.1%): 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]；H400 (88.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (86.7%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (88.9%)；Eye Irrit. 2 (11.1%)；STOT SE 3 (100%)；Aquatic Acute 1 (88.9%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 29163990
risk_code: 22-37/38-41-50/53
hazard_code: Xn,N,Xi
safety_code: 26-36-60-61
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Irrit. 2STOT SE 3