(Phenylthio)essigsure

(Phenylthio)acetic acid

HCID 59541CAS 103-04-8

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Grundinformationen

Standard-SMILES: O=C(O)CSc1ccccc1
InChIKey: MOTOSAGBNXXRRE-UHFFFAOYSA-N
Summenformel: C8H8O2S
Durchschnittliche Molmasse: 168,21 g/mol
Monoisotopische Masse: 168,0245005

Überblick

structure

Namen und Bezeichner

Bevorzugter Name: (Phenylthio)acetic acid
IUPAC: 2-phenylsulfanylacetic acid
Lokaler Name: (Phenylthio)essigsure
Englischer Name: (PHENYLTHIO)ACETIC ACID
Summenformel: C8H8O2S
Molmasse: 168.21

Namen und Synonyme

(Phenylthio)acetic acid103-04-8Thiophenoxyacetic acidPhenylthioglycolic acidPhenylmercaptoacetic acidCarboxymethyl phenyl sulfidePhenyl thioacetic acidM12342PPGSNSC-9582DTXSID4074431RefChem:70203DTXCID3032753

Weitere Namen anzeigen

2-phenylethanethioic O-acid(phenylthio)aceticRARECHEM AL BO 0363α-Carboxythioanisole(PHENYLTHIO)ACETIC APhenylthio)acetic ac(Phenylthio)acetiAcidPhenylthioglycolicacid

203-073-92-(Phenylthio)acetic acid2-phenylsulfanylacetic acid2-(Phenylsulfanyl)Acetic Acid(Phenylsulfanyl)acetic acidAcetic acid, (phenylthio)-MFCD00004355S-Phenylthioglycolic acid

Datenbank-Bezeichner

CAS: 103-04-8
PubChem CID: 59541
DTXSID: DTXSID4074431
ChEMBL: CHEMBL459548
UNII: M12342PPGS
EC Number: 203-073-9
Nikkaji: J25.204B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 62,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

CosmeticsAntioxidant

SpringerMaterials PropertiesChemical shift

LogP1.88

Vapor Pressure0.000278 [mmHg]

Physical DescriptionBeige powder with a stench; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-63 °C (lit.)
Siedepunkt: 314.4 · 314.4±25.0 °C(Predicted)
Dichte: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: almost transparency in Methanol
Aggregatzustand: powder to crystal
pka: 3.7 · 3.70±0.10(Predicted)
Farbe: White to Light yellow
BRN: 2045072 · 2045072
Kosmetik-Inhaltsstoffe Funktionen: ANTIOXIDANT
InChI: InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey: MOTOSAGBNXXRRE-UHFFFAOYSA-N
SMILES: C(O)(=O)CSC1=CC=CC=C1
CAS Datenbank: 103 · 103-04-8(CAS DataBase Reference)
EPA chemische Informationen: (Phenylthio)acetic acid (103-04-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Thioglycolic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3335
hs_code: 29309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 9
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationCosmetics -> Antioxidant

Anwendungen

Verwenden(Phenylthio)acetic acid is a reactant in the preparation of benzoxazoles, benzimidazoles, and benzothiazoles, which exhibit antimicrobial activity.

Darstellung

synthetische(Phenylthio)acetic acid is prepared by the substitution reaction of sodium chloroacetate with sodium benzenethiolate, or by the treatment of bromoacetic acid with thallium(I) benzenethiolate.[1]