Benzoylisothiocyanat

Benzoyl isothiocyanate

HCID 68284CAS 532-55-8

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Grundinformationen

Standard-SMILES: O=C(N=C=S)c1ccccc1
InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N
Summenformel: C8H5NOS
Durchschnittliche Molmasse: 163,2 g/mol
Monoisotopische Masse: 163,00918478

Namen und Bezeichner

Bevorzugter Name: Benzoyl isothiocyanate
IUPAC: benzoyl isothiocyanate
Lokaler Name: Benzoylisothiocyanat
Englischer Name: Benzoyl isothiocyanate
Summenformel: C8H5NOS
Molmasse: 163.2

Namen und Synonyme

Benzoyl isothiocyanate532-55-8Benzoylthiocarbimiden-benzoyl isothiocyanateBenzoic acid, anhydride with HNCSBenzoic acid, anhydride with isothiocyanic acidUNII-U8J7Q32B86U8J7Q32B86EINECS 208-540-0NSC 29259NSC-29259DTXSID00201257

Weitere Namen anzeigen

BenzoylisothiocyanteBenzoylisothiocyanatEpinastine Impurity 29N-BENZOYLISOTHIOCYANATEBenzoylIsothiocyanate>Benzoyl isothiocyate, 98%Chloropyramine Impurity 3

BENZOYL ISOTHIOCYANATE [MI]ISOTHIOCYANIC ACID, ANHYDRIDE WITH BENZOIC ACIDRefChem:118782DTXCID00123748208-540-0CPEKAXYCDKETEN-UHFFFAOYSA-NBenzoylisothiocyanateIsothiocyanic Acid Benzoyl Ester

Datenbank-Bezeichner

CAS: 532-55-8
PubChem CID: 68284
DTXSID: DTXSID00201257
UNII: U8J7Q32B86
EC Number: 208-540-0
Nikkaji: J6.990F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 61,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 190

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 128 °C · 128 °C
Siedepunkt: 128 · 128-131 °C/15 mmHg (lit.)
Dichte: 1.214 g/mL · 1.214 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.6354(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform
Aggregatzustand: Liquid
Farbe: Clear yellow to orange-brown
Wichte: 1.214 · 1.214
Wasserlöslichkeit: almost insoluble
Merck: 14 · 14,1114
BRN: 606716 · 606716
InChI: 1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N
SMILES: O=C(N=C=S)c1ccccc1
CAS Datenbank: 532 · 532-55-8(CAS DataBase Reference)
NIST chemische Informationen: Benzoyl isothiocyanate(532-55-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (87.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

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

Hazard Classes and CategoriesAcute Tox. 3 (87.8%)

Sicherheitsdaten

wgk: 3
tsca: T
ridadr: UN 2810 6.1/PG 3
hs_code: 29309070
risk_code: 25-32-36-43-42/43-36/37/38-20/21/22
hazard_code: T,Xi
hazard_note: Lachrymatory/Moisture Sensitive
safety_code: 26-36/37-45-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Sens. 1

Chemie und Industrie

Anwendungen

VerwendenBenzoyl isothiocyanate has been used in the preparation of:1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea, new thiourea derivativeguanine