CAS 27144-18-9 3-[(Triphenylmethyl)sulfanyl]propanoic acid (HCID 262767)

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Grundinformationen

CAS: 27144-18-9
Standard-SMILES: O=C(O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: AECGEIVNZGQBJT-UHFFFAOYSA-N
Summenformel: C22H20O2S
Durchschnittliche Molmasse: 348,5 g/mol
Monoisotopische Masse: 348,11840105

Namen und Bezeichner

Bevorzugter Name: 3-[(Triphenylmethyl)sulfanyl]propanoic acid
IUPAC: 3-tritylsulfanylpropanoic acid
Englischer Name: S-Trityl-3-mercaptopropionic acid
Summenformel: C22H20O2S
Molmasse: 348.46

Namen und Synonyme

3-[(triphenylmethyl)sulfanyl]propanoic acidDTXSID502944523-((triphenylmethyl)sulfanyl)propanoic acidRefChem:496507DTXCID60245591626-436-727144-18-93-(tritylthio)propanoic acid3-(Tritylthio)propionic acidS-Trityl-3-mercaptopropionic acid3-tritylsulfanylpropanoic acidPropanoic acid, 3-[(triphenylmethyl)thio]-

Weitere Namen anzeigen

Mpr(trt)MPR(TRT)-OH3-MPA(Trt)3-TRITYLMERCAPTO PROPIONIC ACIDTrt-Mpa-OH

3-Tritylsulfanylpropionic acidMFCD002372913-tritylsulfanyl-propionic acidmpa(trt)-ohC22H20O2S3-(Triphenylmethylthio)propionic acidMpa(Trt)NSC96707

Datenbank-Bezeichner

CAS: 27144-18-9
PubChem CID: 262767
DTXSID: DTXSID50294452
ChEMBL: CHEMBL409296

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5
Polarare Oberfläche (TPSA): 62,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 7
Schwere Atome: 25
Formalladung: 0
Komplexität: 359

Physikochemische Eigenschaften

Schmelzpunkt: 211 · 211-213°C
Siedepunkt: 503.8 · 503.8±38.0 °C(Predicted)
Dichte: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly, Heated), DMSO (Soluble), Methanol (Slightly)
pka: 4.59 · 4.59±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Off-White
Wasserlöslichkeit: Partly miscible in water.
InChI: InChI=1S/C22H20O2S/c23-21(24)16-17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,23,24)
InChIKey: AECGEIVNZGQBJT-UHFFFAOYSA-N
SMILES: C(O)(=O)CCSC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CAS Datenbank: 27144 · 27144-18-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (93%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 43 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.3%)；Skin Irrit. 2 (97.7%)；Eye Irrit. 2 (97.7%)；STOT SE 3 (95.3%)；Aquatic Chronic 4 (93%)

Sicherheitsdaten

F: 10-23
wgk: 3
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 4Eye Irrit. 2Skin Irrit. 2STOT SE 3