4-Isothiocyanatobenzonitril

Benzonitrile, 4-isothiocyanato-

HCID 17626CAS 2719-32-6

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Grundinformationen

Standard-SMILES: N#Cc1ccc(N=C=S)cc1
InChIKey: DZFKAXLNKZXNHD-UHFFFAOYSA-N
Summenformel: C8H4N2S
Durchschnittliche Molmasse: 160,2 g/mol
Monoisotopische Masse: 160,00951913

Namen und Bezeichner

Bevorzugter Name: Benzonitrile, 4-isothiocyanato-
IUPAC: 4-isothiocyanatobenzonitrile
Lokaler Name: 4-Isothiocyanatobenzonitril
Englischer Name: 4-Cyanophenyl isothiocyanate
Summenformel: C8H4N2S
Molmasse: 160.2

Namen und Synonyme

4-Cyanophenyl isothiocyanate4-IsothiocyanatobenzonitrileBenzonitrile, 4-isothiocyanato-4-IsothiocyanatobenzenenitrileEINECS 220-323-2BRN 2802621DTXSID30626093-14-00-01135 (Beilstein Handbook Reference)RefChem:118522DTXCID7037634220-323-2DZFKAXLNKZXNHD-UHFFFAOYSA-N

Weitere Namen anzeigen

4-isothiocyanato-benzonitril4-isothiocyanato-benzenenitril4-Cyanophenylisothiocyanate,99%4-Cyanophenyl isothiocyate, 98%4-Cyanophenyl isothiocyanate,98%

InChI=1/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-42719-32-6p-Cyanophenyl isothiocyanate4-cyanophenylisothiocyanateMFCD00041085Benzenenitrile, 4-isothiocyanato-4-Cyanophenyl isothiocyanate, 98%SCHEMBL786739

Datenbank-Bezeichner

CAS: 2719-32-6
PubChem CID: 17626
DTXSID: DTXSID3062609
UNII: K6GTB9PD9U
EC Number: 220-323-2
Nikkaji: J41.495F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 68,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 213

Experimentelle und physikochemische Eigenschaften

LogP2.65

Physikochemische Eigenschaften

Schmelzpunkt: 119 · 119-123 °C(lit.)
Siedepunkt: 314.7 · 314.7±25.0 °C(Predicted)
Dichte: 1.2628 · 1.2628 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Keep Cold
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
BRN: 2802621 · 2802621
InChI: InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKey: DZFKAXLNKZXNHD-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N=C=S)C=C1
CAS Datenbank: 2719 · 2719-32-6(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzonitrile, 4-isothiocyanato- (2719-32-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (10.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29309090
RTECS-Nr.: NX8479500
risk_code: 34
hazard_code: C
hazard_note: Corrosive/Lachrymatory/Keep cold
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Eye Dam. 1Skin Corr. 1B