Grundinformationen
- Standard-SMILES
NC(=S)Cc1ccccc1- InChIKey
CJXBHFANXQMZBF-UHFFFAOYSA-N- Summenformel
- C8H9NS
- Durchschnittliche Molmasse
- 151,23 g/mol
- Monoisotopische Masse
- 151,04557046
Namen und Bezeichner
- Bevorzugter Name
- 2-Phenylethanethioamide
- IUPAC
- 2-phenylethanethioamide
- Englischer Name
- 2-Phenylethanethioamide
- Summenformel
- C8H9NS
- Molmasse
- 151.23
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
645-54-5- PubChem CID
- 731368
- DTXSID
DTXSID40983060- UNII
- LLS5738GKL
- EC Number
- 678-916-0
- Nikkaji
- J114.006J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1
- Polarare Oberfläche (TPSA)
- 58,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 116
Physikochemische Eigenschaften
- Schmelzpunkt
- 96 · 96-98°C
- Siedepunkt
- 277.3 · 277.3±33.0℃ (760 Torr)
- Dichte
- 1.155 · 1.155±0.06 g/cm3 (20 ºC 760 Torr)
- Flammpunkt
- 121.5 · 121.5±25.4℃
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 13.1 · 13.10±0.29(Predicted)
- Aggregatzustand
- powder to crystal
- Farbe
- White to Orange to Green
- Wasserlöslichkeit
- Slightly Soluble in water (1.8 g/L) (25°C).
- InChI
- InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
- InChIKey
- CJXBHFANXQMZBF-UHFFFAOYSA-N
- SMILES
- C1(CC(N)=S)=CC=CC=C1
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 11.1% (1 of 9) of reports.
Warning
H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (22.2%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (22.2%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 9 reports by companies.;There are 5 notifications provided by 8 of 9 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
Sicherheitsdaten
- hs_code
- 2924190090
- hazard_class
- IRRITANT
Chemie und Industrie
Anwendungen
Verwenden2-Phenylthioacetamide find extensive use in organic synthesis. N-bromo and N-chloro succinimides are halogenating agents. Phthalimides are used in the synthesis of primary amines.
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