2-Phenylethanethiol (HCID 78126)

Namen und Bezeichner

Bevorzugter Name: 2-Phenylethanethiol
IUPAC: 2-phenylethanethiol
Lokaler Name: 2-Phenylethanthiol
Englischer Name: 2-Phenylethanethiol
Summenformel: C8H10S
Molmasse: 138.23

Namen und Synonyme

2-Phenylethanethiol4410-99-5Phenethyl mercaptanBenzeneethanethiolPhenylethyl mercaptan2-phenyl-1-ethanethiolPhenylethylthiolUNII-I4TH2T2INYI4TH2T2INY2-phenethylmercaptanPHENETHYLTHIOLb-Phenylethylmercaptan

Weitere Namen anzeigen

2-Phenylethane-1-thiol2-PHENYLETHYL MERCAPTAN2-PhenylethylthiolFemano.3894Phenylethanethiol

Benzeneethanethiol, 9CINSC-2616EINECS 224-563-91-Mercapto-2-phenylethaneETHANETHIOL, 2-PHENYL-FEMA NO. 3894FEMA 3894DTXSID60196039

Datenbank-Bezeichner

CAS: 4410-99-5
PubChem CID: 78126
DTXSID: DTXSID60196039
UNII: I4TH2T2INY
EC Number: 224-563-9
Nikkaji: J205.789A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 65

Experimentelle und physikochemische Eigenschaften

Density1.027-1.037

Solubility · 2 Einträge

insoluble in water, soluble in ethanol, triacetin and heptane

(in ethanol)

Boiling Point · 2 Einträge

217.00 to 218.00 °C. @ 760.00 mm Hg

62 °C

Refractive Index1.560-1.615

Physical Descriptionclear, colourless liquid

Kovats Retention Index · 3 Einträge

1147；1147

1176

1622

Physikochemische Eigenschaften

Schmelzpunkt: -30 °C · -30°C (estimate)
Siedepunkt: 217 · 217-218 °C (lit.)
Dichte: 1.032 g/mL · 1.032 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.560(lit.)
FEMA: 3894 · 3894 | PHENYLETHYL MERCAPTAN
Flammpunkt: 195 °F · 195 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: Liquid
pka: 10.4 · 10.40±0.10(Predicted)
Farbe: Clear colorless
Geruch (Odor): 0.1 % · at 0.10 % in propylene glycol. rubber sulfurous
Geruchsart: rubbery
Biologische Quelle: synthetic
JECFA Number: 527 · 527
BRN: 1446618 · 1446618
Stabilität: Stable. Incompatible with strong bases, strong oxidizing agents.
Major Application: flavors and fragrances
InChI: 1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey: ZMRFRBHYXOQLDK-UHFFFAOYSA-N
SMILES: SCCc1ccccc1
LogP: 2.9 · 2.90
CAS Datenbank: 4410 · 4410-99-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 9.4% (11 of 117) of reports.

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (69.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 117 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 11 of 117 reports by companies.；There are 4 notifications provided by 106 of 117 reports by companies with hazard statement code(s).；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

Regulatory InformationBenzeneethanethiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Eye Irrit. 2A (69.2%)

Regulatorische Informationen

Regulatory InformationBenzeneethanethiol: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

F: 13
wgk: 3
ridadr: UN 3334
hs_code: 29309090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 23-24/25-36/37
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Anwendungen · 1 Eintrag

Verwenden2-Phenylethanethiol has been used:in preparation of biicosahedral Au (25) clusters protected with various types of thiol ligandsas derivatization reagent for phosphorylated sequences of peptides, for enhancing ionization efficiency in matrix-assisted laser desorption/ionization mass spectrometry