CAS 7782-24-3 2-Phenylpropionic acid, (+)- (HCID 2724622)

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 7782-24-3
Standard-SMILES: C[C@H](C(=O)O)c1ccccc1
InChIKey: YPGCWEMNNLXISK-ZETCQYMHSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Namen und Bezeichner

Bevorzugter Name: 2-Phenylpropionic acid, (+)-
IUPAC: (2S)-2-phenylpropanoic acid
Englischer Name: (S)-(+)-2-Phenylpropionic acid
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

(2S)-2-phenylpropanoic acid(+)-2-phenylpropionic acid988109NFBCD-PPA(+)-(S)-HYDRATROPIC ACID(+)-2-PHENYLPROPANOIC ACID2-PHENYLPROPIONIC ACID, (+)-HYDRATROPIC ACID, (S)-(+)-(+)-(S)-2-PHENYLPROPIONIC ACID(+)-.ALPHA.-PHENYLPROPIONIC ACID(.ALPHA.S)-.ALPHA.-METHYLBENZENEACETIC ACIDRefChem:478221

Weitere Namen anzeigen

(S)-2-PHENYLPROPIONIC ACID(S)-HTA(S)-(+)-HYDRATROPIC ACIDhydratropicacid,(S)-(+)-(S)-2-phenylpropanoicacid(+)-α-phenylpropionicacid(+)-2-phenylpropanoicacidPhenyl Acetate Impurity 63

(ALPHAS)-ALPHA-METHYLBENZENEACETIC ACID(+)-alpha-phenylpropionic acid626-162-87782-24-3(S)-2-phenylpropanoic acid(S)-(+)-2-Phenylpropionic acid(S)-hydratropic acid(+)-hydratropic acid

Datenbank-Bezeichner

CAS: 7782-24-3
PubChem CID: 2724622
DTXSID: DTXSID601350026
ChEBI: CHEBI:48527
UNII: 988109NFBC
EC Number: 626-162-8
Nikkaji: J61.972H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 29 · 29-30 °C(lit.)
Siedepunkt: 115 °C1 · 115 °C1 mm Hg(lit.)
Dichte: 1.1 g/mL · 1.1 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.522(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Chloroform
pka: 1 · pK1:4.38 (25°C)
Aggregatzustand: Low Melting Solid
Wichte: 1.1 · 1.100
Farbe: Off-white
BRN: 2044507 · 2044507
InChI: 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1
InChIKey: YPGCWEMNNLXISK-ZETCQYMHSA-N
SMILES: C[C@H](C(O)=O)c1ccccc1
LogP: 1.699 · 1.699 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (87.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): 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, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+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.