Grundinformationen
- Standard-SMILES
CC(C#N)(CCC(=O)O)SC(=S)c1ccccc1- InChIKey
YNKQCPNHMVAWHN-UHFFFAOYSA-N- Summenformel
- C13H13NO2S2
- Durchschnittliche Molmasse
- 279,4 g/mol
- Monoisotopische Masse
- 279,038771
Namen und Bezeichner
- Bevorzugter Name
- 4-Cyano-4-[(phenylcarbonothioyl)thio]pentanoic Acid
- IUPAC
- 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid
- Englischer Name
- 4-Cyano-4-(thiobenzoylthio)pentanoic acid
- Summenformel
- C13H13NO2S2
- Molmasse
- 279.38
Namen und Synonyme
4-Cyano-4-((phenylcarbonothioyl)thio)pentanoic acid4-Cyano-4-[(phenylcarbonothioyl)thio]pentanoic AcidRefChem:522226687-398-5201611-92-94-Cyano-4-(thiobenzoylthio)pentanoic acid4-Cyano-4-(phenylcarbonothioylthio)pentanoic acidMFCD10698690Pentanoic acid, 4-cyano-4-[(phenylthioxomethyl)thio]-4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acidSCHEMBL466361DS-12649
Weitere Namen anzeigen
4-Cyano-4-(thiobenzoylthio)pentanoic acid, min. 97%4-Cyano-4-[(thioben(thiobenzoylthio)pentanoic acid4-Cyano-4-((phenylcarbonothioyl)4-Cyano-4-(thiobenzoyl)pentanoic acidCyano-4-(thiobenzoylthio)pentanoic acid4-(4-Cyanopentanoic Acid) Dithiobenzoate4-Cyano-4-(thiobenzoylthio)pentanoic acid,97%
4-Cyano-4-((phenylcarbonothioyl)thio)pentanoicacid4-Cyano-4-[CHEMBL4583854-(benzenecarbonothioylsulfanyl)-4-cyano-pentanoic AcidYNKQCPNHMVAWHN-UHFFFAOYSA-DTXSID20432869YNKQCPNHMVAWHN-UHFFFAOYSA-NBIA61192
Datenbank-Bezeichner
- CAS
201611-92-9- PubChem CID
- 9921763
- DTXSID
DTXSID20432869- ChEMBL
CHEMBL458385- EC Number
- 687-398-5
- Nikkaji
- J1.002.582F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 118 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 368
Physikochemische Eigenschaften
- Schmelzpunkt
- 94 · 94-98°C
- Siedepunkt
- 473 · 473.0±55.0 °C(Predicted)
- Dichte
- 1.309 · 1.309±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Sparingly), Ethyl Acetate (Very Slightly), DMSO (Slightly), Methanol
- Aggregatzustand
- Powder
- pka
- 4.07 · 4.07±0.10(Predicted)
- Farbe
- pink
- InChI
- InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
- InChIKey
- YNKQCPNHMVAWHN-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCC(C#N)(SC(C1=CC=CC=C1)=S)C
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；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 CategoriesSkin Sens. 1 (97.5%)
Sicherheitsdaten
- wgk
- 1
- hs_code
- 2930909899
- risk_code
- 43
- hazard_code
- Xi
- safety_code
- 36/37
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Skin Sens. 1
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