Benzylisothiocyanat
Benzyl Isothiocyanate
Grundinformationen
- CAS
622-78-6- Standard-SMILES
S=C=NCc1ccccc1- InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N- Summenformel
- C8H7NS
- Durchschnittliche Molmasse
- 149,21 g/mol
- Monoisotopische Masse
- 149,0299204
Überblick
Benzyl isothiocyanate is a member of benzenes and an isothiocyanate. It has a role as an antibacterial drug.
Namen und Bezeichner
- Bevorzugter Name
- Benzyl Isothiocyanate
- IUPAC
- isothiocyanatomethylbenzene
- Lokaler Name
- Benzylisothiocyanat
- Englischer Name
- Benzyl isothiocyanate
- Summenformel
- C8H7NS
- Molmasse
- 149.21
Namen und Synonyme
benzyl isothiocyanate622-78-6Benzylisothiocyanate(Isothiocyanatomethyl)benzeneBenzylsenfoelTromacapsTromalytUrogranBenzene, (isothiocyanatomethyl)-Isothiocyanic acid, benzyl esterisothiocyanatomethylbenzeneBITC
Weitere Namen anzeigen
1-(ISOTHIOCYANATOMETHYL)BENZENEAB 2NSC 118976benzylmustardoil
PMITC cpdphenylmethyl isothiocyanateDTXSID0020155871J6YOR8QNSC118976NSC-118976DTXCID60155FEMA NO. 4428
Datenbank-Bezeichner
- CAS
622-78-6- PubChem CID
- 2346
- DTXSID
DTXSID0020155- ChEMBL
CHEMBL55285- ChEBI
CHEBI:17484- UNII
- 871J6YOR8Q
- EC Number
- 210-753-9
- Nikkaji
- J6.842J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 44,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 132
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Antibiotics
SpringerMaterials PropertiesBoiling point
LogP
3.16
3.16
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.121-1.127
Flavoring AgentsEU Flavoring substances
Solubility
0.109 mg/mL at 25 °C
Insoluble in water
Soluble (in ethanol)
Boiling Point
242.00 to 243.00 °C. @ 760.00 mm Hg
243 °C
Melting Point41 °C
Refractive Index1.600-1.606
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H319 (99.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1426 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzene, (isothiocyanatomethyl)-
Benzene, (isothiocyanatomethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesEye Irrit. 2 (99.7%)
Sicherheitsdaten
- F
- 8-19-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29309090
- RTECS-Nr.
- NX8250000
- risk_code
- 20/21/22-36/37/38-42/43
- Toxizität
- mmo-sat 150 mg/plate ABCHA6 44,3017,80
- hazard_code
- Xn,C,T
- hazard_note
- Corrosive/Harmful/Store under nitrogen
- safety_code
- 26-36/37/39
- hazard_class
- 8
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzene, (isothiocyanatomethyl)-: ACTIVE
Anwendungen
OccurrenceReported found in common cress, Lepidium sativum, nasturtium, and Tropaeolum majus.
VerwendenA novel medical application of isothiocyanate ester in treating various leukemia, with low toxicity, which includes benzyl isothiocyanate, phenylethyl isothiocyanate, allyl isothiocyanate, sulforaphane, and erucin. Benzyl isothiocyanate (BITC) inhibits the growth of human pancreatic cancer cells by inducing apoptosis.
Darstellung
synthetischeBenzyl isothiocyanate is synthesized by the following two methods: I) from Benzylamine via Thiuramdisulfide via Sodiumsalt with Iodine to Benzyl-isothiocyanate. 2) from Benzylamine and Thiocarbonyl chloride.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Zugehörige Reaktionen
136
Notizen zur Verbindung
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