4-Mercaptophenylacetic acid

HCID 3390511CAS 39161-84-7

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Grundinformationen

Standard-SMILES: O=C(O)Cc1ccc(S)cc1
InChIKey: ORXSLDYRYTVAPC-UHFFFAOYSA-N
Summenformel: C8H8O2S
Durchschnittliche Molmasse: 168,21 g/mol
Monoisotopische Masse: 168,0245005

Überblick

a thiol additive for native chemical ligation

Namen und Bezeichner

Bevorzugter Name: 4-Mercaptophenylacetic acid
IUPAC: 2-(4-sulfanylphenyl)acetic acid
Englischer Name: 4-Mercaptophenylacetic acid
Summenformel: C8H8O2S
Molmasse: 168.21

Namen und Synonyme

4-Mercaptophenylacetic acid39161-84-72-(4-mercaptophenyl)acetic acidBenzeneacetic acid, 4-mercapto-4-mercaptobenzeneacetic acidp-Mercaptophenylacetic acid(4-Carboxymethyl)thiophenolM977MK9GKO(4-SULFANYLPHENYL)ACETIC ACIDDTXSID80392056MPAA cpdRefChem:99554

Weitere Namen anzeigen

MPAA2-(4-sulfanylphenyl)aceticaciBenzeneacetic acid,4-mercapto-4-Mercaptophenylacetic acid 97%4-Mercaptophenylacetic Acid ( MPAA)4-Mercaptophenylacetic acid≥ 98% (HPLC)

DTXCID00342917627-721-92-(4-sulfanylphenyl)acetic Acid4-MercaptobenzeneacetateMFCD007976174-MERCAPTOPHENYLACETICACID4-Mercaptophenylacetic acid [MI](4-mercaptophenyl)acetic acid

Datenbank-Bezeichner

CAS: 39161-84-7
PubChem CID: 3390511
DTXSID: DTXSID80392056
ChEMBL: CHEMBL257258
UNII: M977MK9GKO
EC Number: 627-721-9
Nikkaji: J1.549.801C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 139

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-109 °C (lit.)
Siedepunkt: 336 · 336.0±17.0 °C(Predicted)
Dichte: 1.299 · 1.299±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Acetonitrile (Slightly), DMSO (Slightly)
pka: 4.21 · 4.21±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Off-White
Wasserlöslichkeit: Slightly soluble in water. Soluble in Dichloromethane, Ethanol and Methanol
InChI: InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
InChIKey: ORXSLDYRYTVAPC-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(S)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3335
hs_code: 2930909899
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-MERCAPTOPHENYLACETIC ACID is a redox buffer that increases the folding rate of disulfide-containing proteins realative to traditional buffers such as glutathione and glutathione-disulfide. A useful synthetic intermediate for the preparation of novel antiinflammatory agents.